DOCSLIB.ORG

CHEMICAL INFORMATION BULLETIN a Publication of the Division of Chemical Information of the ACS

Total Page：16

File Type：pdf, Size：1020Kb

Download full-text PDF Read full-text
CHEMICAL INFORMATION BULLETIN a Publication of the Division of Chemical Information of the ACS Fall 2019 | Vol. 71, No. 3 CHEMICAL INFORMATION BULLETIN A Publication of the Division of Chemical Information of the ACS ISSN: 0364-1910 ACS National Meeting & Expo Chemistry & Water San Diego, California August 25-29, 2019 Chemical Information Bulletin Fall 2019 — Vol. 71, No. 3 Teri M. Vogel, Editor Letter from the Editor 3 Message from the CINF Program Chair 4 CINF Symposia List – ACS Fall 2019 Meeting 6 CINF Social Networking Events 8 CINF Meetings and Events 9 Applications Invited for CSA Trust Grants for 2020 10 Report on the Council Agenda 16 New IUPAC Project to Develop SMILES+ 18 CINF Member Profile: Ye Li 20 Twenty-five Years Ago in Washington 22 Book Review 24 Sponsor Announcements 26 CINF Officers and Functionaries 35 Contributors to This Issue 38 CINF Technical Program – ACS Fall 2019 Meeting 40 CINF Technical Program with Abstracts – ACS Fall 2019 62 ISSN: 0364–1910 Cover image is courtesy of Flickr user olegshpyrko (CC BY 2.0 license). Chemical Information Bulletin © Copyright 2019 by the Division of Chemical Information of the American Chemical Society Chemical Information Bulletin, 2019 71 (3) 2 Letter from the Editor Welcome to another fall issue. Inside you will find information about the CINF social networking events scheduled to take place at the upcoming fall National Meeting of the American Chemical Society, along with the Technical Program with abstracts (please excuse the formatting). We also have Wendy Warr’s report about the 1994 fall meeting in Washington, Bob Buntrock’s review of Applied Chemoinformatics: Achievements and Future Opportunities, and Donna Wrublewski’s interview with Ye Li. For the first time, Donna, Ye, and Steve Wathen will be teaching a pre-ACS workshop titled “Reproducible Data Analysis and Publishing in Chemistry with R” on Saturday, August 24, 2019, 9am-2pm in San Diego, CA. Please contact [email protected] if you are interested attending. More details about the workshop can be found here: https://drive.google.com/file/d/1-KAa5XWngKH1plRqhMVJ2lb7_edFQJqT/view?usp=sharing. I would like to thank our generous sponsors for supporting our symposia and receptions, and for providing updates on their products and services. I also wish to thank everyone who contributed articles to this issue, as well as those who gave their time to assist with the copyediting. If you are interesting in writing something for an upcoming issue, please contact me or another CIB editor. The winter and summer issues that follow the national meetings are usually packed with symposium reports, so articles for the spring and fall issues are particularly welcome. I hope to see many of you here in San Diego! Teri M. Vogel [email protected] Notice It was reported on CHMINF-L that longtime CINF member William G. (Bill) Town passed away in June. Bill was awarded the CINF Meritorious Service Award in 2008 for outstanding contributions to the division. He was a division chair, served on a number of CINF committees (including Awards, Program, and Publications), and programmed symposia for multiple national meetings. A tribute to Bill and his contributions to CINF will be included in an upcoming issue. (Picture of Bill Town, from Baykoucheva. S.; A Career in Chemistry and Chemical Information? Interview with Bill Town, Chair of the CINF Publications Committee. Chem. Info. Bull. 2009, 61(1), 16-17. https://acscinf.org/content/career- chemistry-and-chemical-information.) Chemical Information Bulletin, 2019 71 (3) 3 Message the Program Chair Please register and attend our awesome CINF Division program at the San Diego meeting, August 25 – 28, at the Omni San Diego Hotel at 675 L St, San Diego, CA. You will have your choice of over 170 speakers. There will be three symposia every day, Sunday through Wednesday, along with a new workshop on Saturday, “Reproducible Data Analysis and Publishing in Chemistry with R.” We will recognize the 2019 Herman Skolnik Award recipient Dr. Kimito Funatsu for his contributions to structure elucidation, de novo structure generation, and applications of cheminformatics methods to materials design and chemical process control. Topics for our other symposia include text-mining, natural language processing, patent novelty searching, student success, chemical nomenclature, drug discovery, data visualization, open- source tools, materials informatics, extended reality, machine learning, artificial intelligence, crystal structures, and web-based databases. Details are in this Chemical Information Bulletin (CIB) and on our website with updates in the online planner - see https://plan.core-apps.com/acs_sd2019/customScreen/aboutShowPhoenix. Thank you to past program planners, organizers, and speakers. I want especially to acknowledge Erin Davis who was a dynamic chair and has been a long-term program organizer in the area of drug discovery informatics. Tony Williams has also put together amazing programs in the areas of open chemistry databases and sharing content. Michael Qiu has done a wonderful job taking care of the logistics of our social events, ordering the best food, and working with conference staff to ensure it is what we want. Sadly, Erin, Tony and Michael will be taking a break from organizing, and we wish them the best in their future endeavors! ACS CINF is not a lifetime commitment. Join us when you can because it takes many hands to develop an excellent program. If you will be at the upcoming San Diego national meeting, attend the Program Committee meeting on Saturday August 24, from 12:30 – 2:00 pm in Gallery 1 in the Omni San Diego Hotel to discuss the future program. Do you want to speak? The Call for Papers for the Spring ACS national meeting in Philadelphia will be open for abstract submission on August 12 - October 14. Please do not wait until the last minute. The Philadelphia meeting will be held March 22 - 26, 2020. Do you have an idea for a great program for future meetings? The symposium ideas can be sent any time via email to committee members or via this Google form at https://forms.gle/BuGwyrwx3RdBWMXGA. The next opportunity for organizing a program will be for the San Francisco meeting in August 2020. If your program is ready to be submitted to the Call for Papers for the San Francisco meeting, please use this Google Form at https://forms.gle/smA6T4Bt1XZhRzGK8. The symposia titles and descriptions will be due in late November 2019. Chemical Information Bulletin, 2019 71 (3) 4 Would you like to join the Program Committee? Current committee members are listed on our website at https://acscinf.org/content/program. We are always looking for people to sort through the ideas, to organize or assist organizers, and to manage the logistics of putting the program together. It is a great way to network and to keep up with the trends in our field. See you at the conference! Sue Cardinal Chair, Program Committee [email protected] Chemical Information Bulletin, 2019 71 (3) 5 CINF Symposia – August 25-28, 2019 – Omni San Diego Hotel Please review the Technical Program at the end of this issue (starting on page 40 for schedule, and starting on page 62 for abstracts) or the ACS online planner for details about each symposium. SUNDAY MORNING Text-Mining & Natural Language Processing for Chemical Information: From Documents to Knowledge Nothing New Under the Sun: The Practical Challenges of Patent Novelty Searching Importance of Collaboration to Create Student Success in the Laboratory & Beyond SUNDAY AFTERNOON Text-Mining & Natural Language Processing for Chemical Information: from Documents to Knowledge Chemical Nomenclature & Representation: Past, Present & Future Importance of Collaboration to Create Student Success in the Laboratory & Beyond SUNDAY EVENING – San Diego Convention Center CINF Scholarships for Scientific Excellence: Student Poster Competition MONDAY MORNING Driving Drug Discovery via Innovative Data Visualization Chemical Nomenclature & Representation: Past, Present & Future Successful Projects Fueled by Open-Source Tools MONDAY AFTERNOON Driving Drug Discovery via Innovative Data Visualization Chemical Nomenclature & Representation: Past, Present & Future Materials Informatics MONDAY EVENING – San Diego Convention Center Sci-Mix Chemical Information Bulletin, 2019 71 (3) 6 TUESDAY MORNING Herman Skolnik Award Symposium Honoring Dr. Kimito Funatsu Extended Reality (XR) in Libraries & Beyond Drug Discovery: Informatics Approaches TUESDAY AFTERNOON Machine Learning & Artificial Intelligence in Computational Chemistry One Million Crystal Structures: a Wealth of Structural Chemistry Knowledge Biologic Informatics WEDNESDAY MORNING Machine Learning & Artificial Intelligence in Computational Chemistry One Million Crystal Structures: a Wealth of Structural Chemistry Knowledge Web-Based Chemistry Databases WEDNESDAY AFTERNOON Machine Learning & Artificial Intelligence in Computational Chemistry One Million Crystal Structures: a Wealth of Structural Chemistry Knowledge Web-Based Chemistry Databases Chemical Information Bulletin, 2019 71 (3) 7 CINF Social Networking Events at the Fall 2019 ACS Meeting Please Join Us At These Division of Chemical Information Events! The ACS Division of Chemical Information is pleased to host the following social networking events at the Fall 2019 ACS National Meeting in San Diego, CA. Welcoming Reception & Scholarship for Scientific Excellence Posters 6:30 - 8:30 pm, Sunday, August 25th – Exhibit Hall A, San Diego Convention Center Reception co-sponsored by: Journal of Chemical Information & Modeling (ACS Publications), InfoChem, and
Load more

Recommended publications
  • Chemical Genomics 33
    Curr. Issues Mol. Biol. (2002) 4: 33-43. Chemical Genomics 33 Chemical Genomics: A Systematic Approach in Biological Research and Drug Discovery X.F. Steven Zheng1* and Ting-Fung Chan2 synthesis (Russell and Eggleston 2000) and new screening technologies such as small chemical compound (MacBeath 1Department of Pathology and Immunology and 2Molecular et al. 1999) and protein microarrays (MacBeath and and Cellular Biology Program, Campus Box 8069 Schreiber 2000; Zhu et al. 2000; Haab et al. 2001). In this Washington University School of Medicine article, we will provide a detailed analysis of the current 660 South Euclid Avenue, St. Louis, Missouri 63110 USA state of chemical genomics and its potential impact on biological and medical research, and pharmaceutical development. Abstract Chemical Biology or Genetics The knowledge of complete sequences of different organisms is dramatically changing the landscape of Since the seminal study of pea genetics by Mendal in 1865, biological research and pharmaceutical development. genetic analysis has been the benchmark for understanding We are experiencing a transition from a trial-and-error gene or protein functions. In classical genetics or forward approach in traditional biological research and natural genetics, the genomic DNA of a model organism or cell is product drug discovery to a systematic operation in randomly mutagenized to generate large numbers of genomics and target-specific drug design and mutants, which are screened for a desirable phenotype or selection. Small, cell-permeable and target-specific trait, such as alteration in growth, appearance or behavior. chemical ligands are particularly useful in systematic The phenotypes are then used to identify the responsible genomic approaches to study biological questions.
    [Show full text]
  • Bismuth Chloride Solution SDS US
    SAFETY DATA SHEET Issue Date 10-Nov-2015 Revision Date 11-Nov-2015 Version 1 1. IDENTIFICATION Product identifier Product Name Bismuth Trichloride Solution Other means of identification Product Code 0650 UN/ID no. UN1760 Synonyms Bismuth chloride; Trichlorobismuth, Trichlorobismuthine Recommended use of the chemical and restrictions on use Recommended Use Laboratory chemicals. Uses advised against No information available Details of the supplier of the safety data sheet Manufacturer Address Harrell Industries, Inc. 2495 Commerce Drive Rock Hill, SC 29730 www.harrellindustries.com Emergency telephone number Company Phone Number 803-327-6335 Fax Number 803-327-7808 24 Hour Emergency Phone Number (800) 633-8253 PERS Emergency Telephone (800) 633-8253 (PERS) 2. HAZARDS IDENTIFICATION Classification OSHA Regulatory Status This chemical is considered hazardous by the 2012 OSHA Hazard Communication Standard (29 CFR 1910.1200) Acute toxicity - Inhalation (Gases) Category 4 Acute toxicity - Inhalation (Dusts/Mists) Category 4 Skin corrosion/irritation Category 1 Sub-category A Serious eye damage/eye irritation Category 1 Specific target organ toxicity (single exposure) Category 3 Label elements Emergency Overview Warning Hazard statements Corrosive to metals. Causes severe skin burns and eye damage May cause respiratory irritation _____________________________________________________________________________________________ Page 1 / 8 0650 - Bismuth Trichloride Solution Revision Date 11-Nov-2015 _____________________________________________________________________________________________ Appearance Clear, colorless to yellow Physical state liquid Odor Faint hydrochloric acid odor. liquid Precautionary Statements - Prevention Wash skin thoroughly after handling Wear eye protection/ face protection Wear protective gloves Precautionary Statements - Response Immediately call a POISON CENTER or doctor IF ON SKIN: Wash with plenty of soap and water IF IN EYES: Rinse cautiously with water for several minutes.
    [Show full text]
  • Safety Data Sheet
    Safety data sheet Page: 1/13 BASF Safety data sheet according to UN GHS 4th rev. Date / Revised: 23.10.2017 Version: 2.0 Product: Pearl-Glo® SF PG1099 (ID no. 30322522/SDS_COS_00/EN) Date of print 24.10.2017 1. Identification Product identifier Pearl-Glo® SF PG1099 Chemical name: Pearl-Glo SF CAS Number: 7787-59-9 Relevant identified uses of the substance or mixture and uses advised against Relevant identified uses: cosmetic ingredient Details of the supplier of the safety data sheet Company: BASF SE 67056 Ludwigshafen GERMANY Telephone: +49 621 60-48799 E-mail address: [email protected] Emergency telephone number International emergency number: Telephone: +49 180 2273-112 2. Hazards Identification Classification of the substance or mixture According to UN GHS criteria No need for classification according to GHS criteria for this product. Page: 2/13 BASF Safety data sheet according to UN GHS 4th rev. Date / Revised: 23.10.2017 Version: 2.0 Product: Pearl-Glo® SF PG1099 (ID no. 30322522/SDS_COS_00/EN) Date of print 24.10.2017 Label elements Globally Harmonized System (GHS) The product does not require a hazard warning label in accordance with GHS criteria. Other hazards According to UN GHS criteria No specific dangers known, if the regulations/notes for storage and handling are considered. 3. Composition/Information on Ingredients Substances Chemical nature INCI Name: BISMUTH OXYCHLORIDE Contains: Bismuth chloride oxide CAS Number: 7787-59-9 EC-Number: 232-122-7 Hazardous ingredients (GHS) According to UN GHS criteria No particular hazards known. Mixtures Not applicable 4. First-Aid Measures Description of first aid measures Remove contaminated clothing.
    [Show full text]
  • BISMUTH(III)CHLORIDE ENVIRONMENTALLY BEGIN ONE–POT SYNTHESIS of COUMARIN DERIVATIVE Pankaj S
    [Chaudhari* et al., 5(7): July, 2016] ISSN: 2277-9655 IC™ Value: 3.00 Impact Factor: 4.116 IJESRT INTERNATIONAL JOURNAL OF ENGINEERING SCIENCES & RESEARCH TECHNOLOGY BISMUTH(III)CHLORIDE ENVIRONMENTALLY BEGIN ONE–POT SYNTHESIS OF COUMARIN DERIVATIVE Pankaj S. Chaudhari*, Dr. Shrikant S.Patil * Babasaheb Naik College of Engineering, Pusad (MS) India DOI: ABSTRACT Bismuth(III)chloride is used as an efficient catalyst in the Von–Pachmann condensation of phenol with derivative of phenols with B–ketoesters leading to the formation of coumarine and their derivative with good yields, high purity and eco-friendly synthesis. KEYWORDS: Coumarin, Von-Pachmann reaction, B–ketoesters, Substituted phenol, Bismuth (III) chloride. INTRODUCTION Coumarins are naturally occurring compound and found in various plants in large quantities, coumarins are biologically active compound used in various aspects of cosmetics, medicines & pharmaceutical industries (1) recently used in anti–tuberculosis and anti–HIV and active drugs (2). Coumarin is the best known aromatic lactone (3) the isolation of coumarin was first reported by Vogel in Munich is 1820 (4) The IUPAC nomenclature of the coumarin ring system is 2H – 1 benzopyran – 2– one (5). The synthesis of coumarins and their derivatives has attracted considerable attention from the organic and medicinal chemist for many years as a large number of natural products contain this heterocyclic nucleus. The Von – Pechmann reaction is a venerable reaction and it is one of the most simple & straightforward methods used to produce coumarins classically, the process consists of the condensation of phenols with B– ketoesters in the presence of a variety of reagents and gives a good yield of G– substituted coumarin(6).Several acid catalysts have been used in the Von- Pechmann reaction including sulfuric acid, aluminum chloride (7).
    [Show full text]
  • Alkali Metal Bismuth(III) Chloride Double Salts
    W&M ScholarWorks Arts & Sciences Articles Arts and Sciences 2016 Alkali metal bismuth(III) chloride double salts Andrew W. Kelly College of William and Mary, Dept Chem, Williamsburg, VA 23187 USA Robert D. Pike College of William and Mary, Dept Chem, Williamsburg, VA 23187 USA Aaron Nicholas Univ Maine, Dept Chem, Orono, ME 04469 USA; John C. Ahern Univ Maine, Dept Chem, Orono, ME 04469 USA; Howard H. Patterson Univ Maine, Dept Chem, Orono, ME 04469 USA; Follow this and additional works at: https://scholarworks.wm.edu/aspubs Recommended Citation Kelly, A. W., Nicholas, A., Ahern, J. C., Chan, B., Patterson, H. H., & Pike, R. D. (2016). Alkali metal bismuth (III) chloride double salts. Journal of Alloys and Compounds, 670, 337-345. This Article is brought to you for free and open access by the Arts and Sciences at W&M ScholarWorks. It has been accepted for inclusion in Arts & Sciences Articles by an authorized administrator of W&M ScholarWorks. For more information, please contact [email protected]. Alkali Metal Bismuth(III) Chloride Double Salts Andrew W. Kelly,a Aaron Nicholas,b John C. Ahern,b Benny Chan,c Howard H. Patterson,b and Robert D. Pikea* aDepartment of Chemistry, College of William and Mary, Williamsburg, VA 23187. bDepartment of Chemistry, University of Maine, Orono, ME 04469. cDepartment of Chemistry, College of New Jersey, Ewing, NJ 08628-0718. Corresponding Author: Robert D. Pike Department of Chemistry College of William and Mary Williamsburg, VA 23187-8795. telephone: 757-221-2555 FAX: 757-221-2715 email: rdpike@ wm.edu 1 © 2016. This manuscript version is made available under the Elsevier user license http://www.elsevier.com/open-access/userlicense/1.0/ Abstract: Evaporative co-crystallization of MCl (M = Na, K, Rb, Cs) with BiOCl in aqueous HCl produces double salts: MxBiyCl(x+3y)•zH2O.
    [Show full text]
  • Structural Regulation of Lanthanum Oxychloride and Its Enhanced Photosynthetic Activity
    2018 International Conference on Biomedical Engineering, Machinery and Earth Science (BEMES 2018) Structural Regulation of Lanthanum Oxychloride and its Enhanced Photosynthetic Activity Xie Liyan Putian University, Fujian, Putian, 351100 Keywords: Structural Regulation, Lanthanum Oxychloride Abstract: BiOCl has high photocatalytic efficiency due to its unique laminar structure, reasonable restraining zone and stable property, which has attracted a lot of researches from domestic and foreign scholars. However, it has the disadvantage of narrow absorption band, so it needs to be modified by metal, semiconductor and carbon materials. The difficulty in the study of bismuth chloride is the stability and load of bismuth chloride composite. 1. Introduction At present, the energy crisis and environmental pollution have gradually affected the survival and development of human beings and become a worldwide problem. At present, photocatalytic technology can provide green hydrogen energy through solar energy decomposition of water, and also decompose organic pollutants in sewage, providing new support for energy and environmental protection. The traditional semiconductor photocatalysts are mainly TiO2 and CdS, etc. The disadvantage of these catalysts is that they have large bandgap width, which makes the catalytic efficiency low[1-2].Therefore, we need to develop a catalyst with high photoefficiency and high catalytic activity. In recent years, the two-dimensional material in terms of energy, catalytic show a broad application prospect, especially layered bismuth chloride, the material is non-toxic, stable chemical properties, optical properties of stable structure, easy to adjust and moderate band structure characteristic, in the light, showed excellent physical and chemical properties. 2. Yttrium Oxychloride Material BiOCl has high anisotropy, and its crystal structure is PbFCl, belonging to tetragonal system.
    [Show full text]
  • Bismuth Oxychloride Boc
    BISMUTH OXYCHLORIDE BOC CAUTIONARY RESPONSE INFORMATION 4. FIRE HAZARDS 7. SHIPPING INFORMATION 4.1 Flash Point: 7.1 Grades of Purity: Dry powder, 100%; aqueous Common Synonyms Solid White Odorless Not flammable concentrates; dispersions of solid in mineral oil Basic bismuth choride 4.2 Flammable Limits in Air: Not flammable or castor oil. Bismuth chloride oxide 4.3 Fire Extinguishing Agents: Not pertinent 7.2 Storage Temperature: Ambient Bismuth subchloride Sinks in water. Bismuthyl chloride 4.4 Fire Extinguishing Agents Not to Be 7.3 Inert Atmosphere: No requirement Pearl white Used: Not pertinent 7.4 Venting: Open 4.5 Special Hazards of Combustion 7.5 IMO Pollution Category: Currently not available Products: Irritating hydrogen chloride Stop discharge if possible. Keep people away. 7.6 Ship Type: Currently not available Avoid contact with solid and dust. gas may form in fire. Notify local health and pollution control agencies. 4.6 Behavior in Fire: Emits toxic fumes of 7.7 Barge Hull Type: Currently not available chloride ion and bismuth when heated to Fire Not flammable. decomposition. 8. HAZARD CLASSIFICATIONS Irritating gases may be produced when heated. 4.7 Auto Ignition Temperature: Not pertinent 8.1 49 CFR Category: Not listed Wear goggles and self-contained breathing apparatus. 4.8 Electrical Hazards: Not pertinent 8.2 49 CFR Class: Not pertinent 4.9 Burning Rate: Not pertinent CALL FOR MEDICAL AID. 8.3 49 CFR Package Group: Not listed. Exposure DUST 4.10 Adiabatic Flame Temperature: Currently 8.4 Marine Pollutant: No Irritating to eyes, nose and throat. not available Harmful if inhaled.
    [Show full text]
  • United States Patent Office
    Patented Apr. 9, 1946 2,398,179 UNITED STATES PATENT OFFICE. P MANUFACTURE OF ETHYL CHLoRIDE Eugen Gottfried Galitzenstein, London, and Cyril Woolf, Finchley, London, England, assign ors to The Distillers Company Limited, Edin burg, Scotland, a British company No Drawing. Application March 9, 1944, Serial No. 525,758. In Great Britain December 28, 1942 20 Claims. (CI, 260-652) It is known that ethyl chloride is formed when densed out. The yield of pure ethylchloride, ob potassium or barium salts of ethyl sulphuric acid tained over a period often hours, was 102 grams are treated with hydrogen chloride (Berichte der or 93 per cent of the theory. Deutschen Chemischen Gesellschaft 1878, 11, 1929). In British specification No. 370,211 there Eacample II is described a process in which ethyl chloride is Into a stirred mixture of 220 grams diethylsul produced when ethyl Sulphuric acid is caused to - phate, 36 grams sulphuric acid (98 per cent) and . react with a qieous hydrochloric acid at tempera 6 grams bismuth oxide, dry hydrogen chloride tures exceeding 100° C. and at elevated pressures was introduced at the rate of about 6 grams per Such as 24 atmospheres. w O hour whilst maintaining a temperature of 80° C. We have found that ethyl chloride can be pro in the reaction liquid. The escaping gases were duced Satisfactorily according to the present in washed with water and then with milk of lime, vention by reacting gaseous hydrogen chloride dried with calcium chloride and the ethyl chlo with preformed sulphuric esters of ethyl alcohol ride condensed out.
    [Show full text]
  • Bismuth (III) Chloride Catalyzed Multicomponent Synthesis of Substituted Hexahydroimidazo[1, 2-A]Pyridines
    Green and Sustainable Chemistry, 2021, 11, 89-95 https://www.scirp.org/journal/gsc ISSN Online: 2160-696X ISSN Print: 2160-6951 Bismuth (III) Chloride Catalyzed Multicomponent Synthesis of Substituted Hexahydroimidazo[1, 2-a]Pyridines Noah T. Haskin1, Richard A. Guingrich1, Allison J. Schrader1, Matthew R. Crosse1, Alpa Y. Dave2, Eeshwaraiah Begari2, Ram S. Mohan1* 1Laboratory for Environmentally Friendly Organic Synthesis, Department of Chemistry, Illinois Wesleyan University, Bloomington, IL, USA 2Centre for Applied Chemistry, School of Applied Material Sciences, Central University of Gujarat, Gandhinagar, India How to cite this paper: Haskin, N.T., Abstract Guingrich, R.A., Schrader, A.J., Crosse, M.R., Dave, A.Y., Begari, E. and Mohan, The synthesis of nitrogen containing heterocycles is of particular interest in R.S. (2021) Bismuth (III) Chloride Cata- the pharmaceutical industry due to the range of biological activities exhibited lyzed Multicomponent Synthesis of Substi- by such compounds. Their synthesis using multicomponent reactions saves tuted Hexahydroimidazo[1, 2-a]Pyridines. steps and minimizes waste generation. The bismuth (III) chloride multicom- Green and Sustainable Chemistry, 11, 89-95. https://doi.org/10.4236/gsc.2021.113008 ponent synthesis of a series of hexahydroimidazo[1, 2-a]pyridines is reported. Bismuth (III) compounds are especially attractive from a green chemistry Received: July 14, 2021 perspective because they are remarkably nontoxic, non-corrosive and relatively Accepted: August 2, 2021 inexpensive. The reported method avoids chromatography and an aqueous Published: August 5, 2021 waste stream to afford the products in a very mass efficient manner. Copyright © 2021 by author(s) and Scientific Research Publishing Inc.
    [Show full text]
  • The Radiochemistry of Bismuth
    NAS-NS-3061 RA OFBISMUTH NUCLEAR SCIENCE SERIES National Academy of Sciences - National Research Council Published by Technical Information Center ENERGY RESEARCH AND DEVELOPMENT ADMINISTRATION COMMITTEE ON NUCLEAR SCIENCE John Huizenga, Chairman, Nuclear WrUcture Re=arch Laboratory Thomas A. Tombrello, Vice Chairman, California institute of T=hnology C. K. Reed, Executive Secretary,Netional Academy of Sciences Lowell M. Bollinger, Argonne Nationel Laboratow Peggy Dyer, UnivarsiW of Washington Rusaall Heath, Aerojet Nuclear Co., Inc. Roy K. Middlaton, University of Pennsylvania 1: Lon Morgan, Columbie Scientific Industries G. Davis O’Kelley, Oek Ridge National Laboratow G. C. Phillips, Rice University Henry N. Wagner, Jr., The Johns Hopkins Medial Institutions Joseph Wen~, Brookhaven National Laboratory Sheldon’ Wolff, University of California Chien-Shiung Wu, Columbia Univar?@ Alexander Zuckar, Oak Ridga National Laborato~ Liaison Members William S. Rodney, National science Foundation George L. ROWS, Energy Research and Development Admini-ration SUBCOMMITTEE ON RAD1OCHEMISTRY G. Davis O’Kelley, Chairmsrr, Oak Ridge National Laboratory Glen E. Gordon, UnivwsiW of Maryler& ‘“- ,-. Rolfa H. Hw*r, Rutgers Univemity John A. Miskel, Lawrence Livermore LaboratoW Harold A. O’Brien, Jr., Los Alamos Scientific Laboratory Richard W. Perkins. Bettafle Pacific Northwest Laboratories Andrew F. Stehney, Argonne National Laboratory Kurt Wotfsbarg, Los Alanros Scientific Laboratow LiaisonMembers ~ John L. Burnatte, Energy Research and Davelopmant Administration FTed Findeis, National Scienca Foundation i.,.~.. Radiochemistry of Bismuth Kashinath S. Bhatki Tata Instituteof Fundamental Research Homi Bhabha Road, Bombay 400005 and Bhabha Atomic ResearchC-entre Trornbay,Bombay 400085 (India) Prepared for Subcommittee on Radiochemistry National Academy of Sciences - Natiorial Research Council IssuanceDate:September 1977 Published by Technical 1nform,ation center ENERGY RESEARCH AND DEVELOPMENT ADMINISTRATION Price$4.75.Availablefrom: NationalTechnicalInformationservice U.
    [Show full text]
  • Improved Approaches to Ligand Growing Through Fragment Docking and Fragment-Based Library Design
    Improved approaches to ligand growing through fragment docking and fragment-based library design Dissertation zur Erlangung des Doktorgrades der Naturwissenschaften (Dr. rer. nat.) dem Fachbereich Pharmazie der Philipps-Universit¨atMarburg vorgelegt von Florent Chevillard aus Toulouse Marburg/Lahn 2016 Erstgutachter Dr. Peter Kolb Institut f¨urPharmazeutische Chemie Philipps-Universit¨atMarburg Zweitgutachter Prof. Dr. Gerhard Klebe Institut f¨urPharmazeutische Chemie Philipps-Universit¨atMarburg Eingereicht am 28.7.2016 Tag der m¨undlichen Pr¨ufungam 23.9.2016 Hochschulkennziffer: 1180 i "And why do we fall, Bruce ? So we can learn to pick ourselves up." Thomas Wayne, Batman begins (2005) Abstract In the past two decades, fragment-based drug discovery (FBDD) has continuously gained popularity in drug discovery efforts and has become a dominant tool in order to explore novel chemical entities that might act as bioactive modulators. FBDD is intimately con- nected to fragment extension approaches, such as growing, merging or linking. These approaches can be accelerated using computational programs or semi-automated work- flows for de novo design. Although computers allow for the facile generation of millions of suggestions, this often comes at a price: uncertain synthetic feasibility of the generated compounds, potentially leading to a dead end in an optimization process. In this manuscript we developed two computational tools which could support the FBDD elaboration cycle: PINGUI and SCUBIDOO. PINGUI is a semi-automated workflow for fragments growing guided by both the protein structure and synthetic feasibility. SCUBIDOO is a freely accessible database which currently holds 21 M virtual products. This database was created by combining commercially available building blocks with robust organic reactions.
    [Show full text]
  • Glossary of Terms Used in Medicinal Chemistry. Part II (IUPAC Recommendations 2013)*
    Pure Appl. Chem., Vol. 85, No. 8, pp. 1725–1758, 2013. http://dx.doi.org/10.1351/PAC-REC-12-11-23 © 2013 IUPAC, Publication date (Web): 29 July 2013 Glossary of terms used in medicinal chemistry. Part II (IUPAC Recommendations 2013)* Derek R. Buckle1,‡, Paul W. Erhardt2, C. Robin Ganellin3, Toshi Kobayashi4, Thomas J. Perun5, John Proudfoot6, and Joerg Senn-Bilfinger7 1DRB Associates, 18 Hillfield Road, Redhill, Surrey, RH1 4AP, UK; 2University of Toledo, College of Pharmacy, Center for Drug Design and Development, 2801 West Bancroft Street, Toledo, OH 43606-3390, USA; 3Department of Chemistry, Christopher Ingold Laboratory, University College London, 20 Gordon Street, London, WC1H 0AJ, UK; 4PhRMA, 4th Floor, Landic II Toranomon Building, 3-7-8 Minato-ku, 105-000 Japan; 547731 Old Houston Highway, Hempstead, TX 77445, USA; 6Boehringer Ingelheim Pharmaceuticals, Inc., 900 Ridgebury Road, P.O. Box 368, Ridgefield, CT 06877, USA; 7Altana Pharma AG, Byk-Gulden Str. 2, D-78467 Konstanz, Germany Abstract: The evolution that has taken place in medicinal chemistry practice as a result of major advances in genomics and molecular biology arising from the Human Genome Project has carried with it an extensive additional working vocabulary that has become both inte- grated and essential terminology for the medicinal chemist. Some of this augmented termi- nology has been adopted from the many related and interlocked scientific disciplines with which the modern medicinal chemist must be conversant, but many other terms have been introduced to define new concepts and ideas as they have arisen. In this supplementary Glossary, we have attempted to collate and define many of the additional terms that are now considered to be essential components of the medicinal chemist’s expanded repertoire.
    [Show full text]