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Rdock Reference Guide Rdock Development Team August 27, 2015 Contents
rDock Reference Guide rDock Development Team August 27, 2015 Contents 1 Preface 4 2 Acknowledgements 4 3 Introduction 4 4 Configuration 4 5 Cavity mapping 6 5.1 Two sphere method . 6 5.2 Reference ligand method . 8 6 Scoring function reference 11 6.1 Component Scoring Functions . 11 6.1.1 van der Waals potential . 11 6.1.2 Empirical attractive and repulsive polar potentials . 11 6.1.3 Solvation potential . 12 6.1.4 Dihedral potential . 13 6.2 Intermolecular scoring functions under evaluation . 13 6.2.1 Training sets . 13 6.2.2 Scoring Functions Design . 13 6.2.3 Scoring Functions Validation . 14 6.3 Code Implementation . 15 7 Docking protocol 17 7.1 Protocol Summary . 17 7.1.1 Pose Generation . 17 7.1.2 Genetic Algorithm . 17 7.1.3 Monte Carlo . 17 7.1.4 Simplex . 18 7.2 Code Implementation . 18 7.3 Standard rDock docking protocol (dock.prm) . 18 8 System definition file reference 22 8.1 Receptor definition . 22 8.2 Ligand definition . 23 8.3 Solvent definition . 24 8.4 Cavity mapping . 25 8.5 Cavity restraint . 27 8.6 Pharmacophore restraints . 27 8.7 NMR restraints . 28 8.8 Example system definition files . 28 9 Molecular files and atoms typing 30 9.1 Atomic properties. 30 9.2 Difference between formal charge and distributed formal charge . 30 9.3 Parsing a MOL2 file . 31 9.4 Parsing an SD file . 31 9.5 Assigning distributed formal charges to the receptor . 31 10 rDock file formats 32 10.1 .prm file format . -
MODELLER 10.1 Manual
MODELLER A Program for Protein Structure Modeling Release 10.1, r12156 Andrej Saliˇ with help from Ben Webb, M.S. Madhusudhan, Min-Yi Shen, Guangqiang Dong, Marc A. Martı-Renom, Narayanan Eswar, Frank Alber, Maya Topf, Baldomero Oliva, Andr´as Fiser, Roberto S´anchez, Bozidar Yerkovich, Azat Badretdinov, Francisco Melo, John P. Overington, and Eric Feyfant email: modeller-care AT salilab.org URL https://salilab.org/modeller/ 2021/03/12 ii Contents Copyright notice xxi Acknowledgments xxv 1 Introduction 1 1.1 What is Modeller?............................................. 1 1.2 Modeller bibliography....................................... .... 2 1.3 Obtainingandinstallingtheprogram. .................... 3 1.4 Bugreports...................................... ............ 4 1.5 Method for comparative protein structure modeling by Modeller ................... 5 1.6 Using Modeller forcomparativemodeling. ... 8 1.6.1 Preparinginputfiles . ............. 8 1.6.2 Running Modeller ......................................... 9 2 Automated comparative modeling with AutoModel 11 2.1 Simpleusage ..................................... ............ 11 2.2 Moreadvancedusage............................... .............. 12 2.2.1 Including water molecules, HETATM residues, and hydrogenatoms .............. 12 2.2.2 Changing the default optimization and refinement protocol ................... 14 2.2.3 Getting a very fast and approximate model . ................. 14 2.2.4 Building a model from multiple templates . .................. 15 2.2.5 Buildinganallhydrogenmodel -
Istls Information Services to Life Science Internet Bioinformatics Resources Josef Maier [E-Mail: [email protected]] Last Checked August, 17Th, 2011
IStLS Information Services to Life Science Internet Bioinformatics Resources Josef Maier [e-mail: [email protected]] Last checked August, 17th, 2011 IStLS Bioinformatics Resources http://www.istls.de/bioinfolinks.php Courses and lectures Bioinformatics - Online Courses and Tutorials http://www.bioinformatik.de/cgi-bin/browse/Catalog/Research_and_Education/Online_Courses_and_Tutorials/ EMBRACE Network of Excellence http://www.embracegrid.info/page.php EMBNet Quick Guides http://www.embnet.org/node/64 EMBNet Courses http://www.embnet.org/ Sequence Analysis with distributed Resources http://bibiserv.techfak.uni-bielefeld.de/sadr/ Tutorial Protein Structures (EXPASY) SwissModel http://swissmodel.expasy.org/course/course-index.htm CMBI Courses for protein structure http://swift.cmbi.ru.nl/teach/courses/index.html 2Can Support Portal - Bioinformatics educational resource http://www.ebi.ac.uk/2can Bioconductor Workshops http://www.bioconductor.org/workshops/ CBS Bioinformatics Courses http://www.cbs.dtu.dk/courses.php The European School In Bioinformatics (Biosapiens) http://www.biosapiens.info/page.php?page=esb Institutes Centers Networks Bioinformatics Institutes Germany WSI Wilhelm-Schickard-Institut für Informatik - Universitaet Tuebingen http://www.uni-tuebingen.de/en/faculties/faculty-of-science/departments/computer-science/department.html WSI Huson - Algorithms in Bioinformatics http://www-ab.informatik.uni-tuebingen.de/welcome.html WSI Prof. Zell - Computer Architecture http://www.ra.cs.uni-tuebingen.de/ WSI Kohlbacher - Div. for Simulation -
Substrate Selectivity Profiling of the Human Monoamine Transporters
DISSERTATION Titel der Dissertation Substrate Selectivity Profiling of the Human Monoamine Transporters Verfasst von Amir Seddik, B.Sc., M.Sc. angestrebter akademischer Grad Doktor der Naturwissenschaften (Dr. rer. nat.) Wien, 2015 Studienkennzahl lt. Studienblatt: A 796 610 449 Dissertationsgebiet lt. Studienblatt: Pharmazie, DK: Molecular Drug Targets Betreut von: Univ.-Prof. Mag. Dr. Gerhard F. Ecker A. Seddik - Substrate Selectivity Profiling of the Human Monoamine Transporters A. Seddik - Substrate Selectivity Profiling of the Human Monoamine Transporters Acknowledgement Hereby I would like to express my sincere gratitude to Prof. Gerhard F. Ecker, who has integrated me into the scientific community by letting me join his research group. I am thankful for his training during all these years, which has formed me into a very independent researcher. I thank him for his time and support and I admire his ambitions and interest for integrating students on European and international level. It has been an honor to work at the pharmaceutical department of the University of Vienna in this beautiful city. Gerhard, thank you for the great time. My gratitude goes out to Michael Freissmuth and my co-supervisor Harald H. Sitte with whom we had very successful collaborations and I thank them for giving me the opportunity to learn the experimental methods. I acknowledge the support from the MolTag program, to which I have applied for in the first place. The consortium has proven that collaboration between groups of different expertise is educative and beneficial to publish in world-class journals. I thank Steffen Hering, Gerhard Ecker, Marko Mihovilovic, Margot Ernst, Doris Stenitzer and Sophia Khom for devoting their time to the management of the project. -
MODELLER 10.0 Manual
MODELLER A Program for Protein Structure Modeling Release 10.0, r12005 Andrej Saliˇ with help from Ben Webb, M.S. Madhusudhan, Min-Yi Shen, Guangqiang Dong, Marc A. Martı-Renom, Narayanan Eswar, Frank Alber, Maya Topf, Baldomero Oliva, Andr´as Fiser, Roberto S´anchez, Bozidar Yerkovich, Azat Badretdinov, Francisco Melo, John P. Overington, and Eric Feyfant email: modeller-care AT salilab.org URL https://salilab.org/modeller/ 2021/01/25 ii Contents Copyright notice xxi Acknowledgments xxv 1 Introduction 1 1.1 What is Modeller?............................................. 1 1.2 Modeller bibliography....................................... .... 2 1.3 Obtainingandinstallingtheprogram. .................... 3 1.4 Bugreports...................................... ............ 4 1.5 Method for comparative protein structure modeling by Modeller ................... 5 1.6 Using Modeller forcomparativemodeling. ... 8 1.6.1 Preparinginputfiles . ............. 8 1.6.2 Running Modeller ......................................... 9 2 Automated comparative modeling with AutoModel 11 2.1 Simpleusage ..................................... ............ 11 2.2 Moreadvancedusage............................... .............. 12 2.2.1 Including water molecules, HETATM residues, and hydrogenatoms .............. 12 2.2.2 Changing the default optimization and refinement protocol ................... 14 2.2.3 Getting a very fast and approximate model . ................. 14 2.2.4 Building a model from multiple templates . .................. 15 2.2.5 Buildinganallhydrogenmodel -
Evaluating Small Molecule Microscopic and Macroscopic Pka
bioRxiv preprint doi: https://doi.org/10.1101/2020.10.15.341792; this version posted October 15, 2020. The copyright holder for this preprint (which was not certified by peer review) is the author/funder, who has granted bioRxiv a license to display the preprint in perpetuity. It is made available under aCC-BY 4.0 International license. 1 Overview of the SAMPL6 pK a Challenge: 2 Evaluating small molecule microscopic and 3 macroscopic pK a predictions 4 Mehtap Işık (ORCID: 0000-0002-6789-952X)1,2*, Ariën S. Rustenburg (ORCID: 0000-0002-3422-0613)1,3, Andrea 5 Rizzi (ORCID: 0000-0001-7693-2013)1,4, M. R. Gunner (ORCID: 0000-0003-1120-5776)6, David L. Mobley (ORCID: 6 0000-0002-1083-5533)5, John D. Chodera (ORCID: 0000-0003-0542-119X)1 7 1Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, 8 New York, NY 10065, United States; 2Tri-Institutional PhD Program in Chemical Biology, Weill Cornell Graduate 9 School of Medical Sciences, Cornell University, New York, NY 10065, United States; 3Graduate Program in 10 Physiology, Biophysics, and Systems Biology, Weill Cornell Medical College, New York, NY 10065, United States; 11 4Tri-Institutional PhD Program in Computational Biology and Medicine, Weill Cornell Graduate School of Medical 12 Sciences, Cornell University, New York, NY 10065, United States; 5Department of Pharmaceutical Sciences and 13 Department of Chemistry, University of California, Irvine, Irvine, California 92697, United States; 6Department of 14 Physics, City College of New York, New York NY 10031 15 *For correspondence: 16 [email protected] (MI) 17 18 Abstract 19 K The prediction of acid dissociation constants (p a) is a prerequisite for predicting many other properties of a small molecule, 20 such as its protein-ligand binding affinity, distribution coefficient (log D), membrane permeability, and solubility. -
Open Babel Documentation Release 2.3.1
Open Babel Documentation Release 2.3.1 Geoffrey R Hutchison Chris Morley Craig James Chris Swain Hans De Winter Tim Vandermeersch Noel M O’Boyle (Ed.) December 05, 2011 Contents 1 Introduction 3 1.1 Goals of the Open Babel project ..................................... 3 1.2 Frequently Asked Questions ....................................... 4 1.3 Thanks .................................................. 7 2 Install Open Babel 9 2.1 Install a binary package ......................................... 9 2.2 Compiling Open Babel .......................................... 9 3 obabel and babel - Convert, Filter and Manipulate Chemical Data 17 3.1 Synopsis ................................................. 17 3.2 Options .................................................. 17 3.3 Examples ................................................. 19 3.4 Differences between babel and obabel .................................. 21 3.5 Format Options .............................................. 22 3.6 Append property values to the title .................................... 22 3.7 Filtering molecules from a multimolecule file .............................. 22 3.8 Substructure and similarity searching .................................. 25 3.9 Sorting molecules ............................................ 25 3.10 Remove duplicate molecules ....................................... 25 3.11 Aliases for chemical groups ....................................... 26 4 The Open Babel GUI 29 4.1 Basic operation .............................................. 29 4.2 Options ................................................. -
Open Data, Open Source, and Open Standards in Chemistry: the Blue Obelisk Five Years On" Journal of Cheminformatics Vol
Oral Roberts University Digital Showcase College of Science and Engineering Faculty College of Science and Engineering Research and Scholarship 10-14-2011 Open Data, Open Source, and Open Standards in Chemistry: The lueB Obelisk five years on Andrew Lang Noel M. O'Boyle Rajarshi Guha National Institutes of Health Egon Willighagen Maastricht University Samuel Adams See next page for additional authors Follow this and additional works at: http://digitalshowcase.oru.edu/cose_pub Part of the Chemistry Commons Recommended Citation Andrew Lang, Noel M O'Boyle, Rajarshi Guha, Egon Willighagen, et al.. "Open Data, Open Source, and Open Standards in Chemistry: The Blue Obelisk five years on" Journal of Cheminformatics Vol. 3 Iss. 37 (2011) Available at: http://works.bepress.com/andrew-sid-lang/ 19/ This Article is brought to you for free and open access by the College of Science and Engineering at Digital Showcase. It has been accepted for inclusion in College of Science and Engineering Faculty Research and Scholarship by an authorized administrator of Digital Showcase. For more information, please contact [email protected]. Authors Andrew Lang, Noel M. O'Boyle, Rajarshi Guha, Egon Willighagen, Samuel Adams, Jonathan Alvarsson, Jean- Claude Bradley, Igor Filippov, Robert M. Hanson, Marcus D. Hanwell, Geoffrey R. Hutchison, Craig A. James, Nina Jeliazkova, Karol M. Langner, David C. Lonie, Daniel M. Lowe, Jerome Pansanel, Dmitry Pavlov, Ola Spjuth, Christoph Steinbeck, Adam L. Tenderholt, Kevin J. Theisen, and Peter Murray-Rust This article is available at Digital Showcase: http://digitalshowcase.oru.edu/cose_pub/34 Oral Roberts University From the SelectedWorks of Andrew Lang October 14, 2011 Open Data, Open Source, and Open Standards in Chemistry: The Blue Obelisk five years on Andrew Lang Noel M O'Boyle Rajarshi Guha, National Institutes of Health Egon Willighagen, Maastricht University Samuel Adams, et al. -
Molecular Structure Input on the Web Peter Ertl
Ertl Journal of Cheminformatics 2010, 2:1 http://www.jcheminf.com/content/2/1/1 REVIEW Open Access Molecular structure input on the web Peter Ertl Abstract A molecule editor, that is program for input and editing of molecules, is an indispensable part of every cheminfor- matics or molecular processing system. This review focuses on a special type of molecule editors, namely those that are used for molecule structure input on the web. Scientific computing is now moving more and more in the direction of web services and cloud computing, with servers scattered all around the Internet. Thus a web browser has become the universal scientific user interface, and a tool to edit molecules directly within the web browser is essential. The review covers a history of web-based structure input, starting with simple text entry boxes and early molecule editors based on clickable maps, before moving to the current situation dominated by Java applets. One typical example - the popular JME Molecule Editor - will be described in more detail. Modern Ajax server-side molecule editors are also presented. And finally, the possible future direction of web-based molecule editing, based on tech- nologies like JavaScript and Flash, is discussed. Introduction this trend and input of molecular structures directly A program for the input and editing of molecules is an within a web browser is therefore of utmost importance. indispensable part of every cheminformatics or molecu- In this overview a history of entering molecules into lar processing system. Such a program is known as a web applications will be covered, starting from simple molecule editor, molecular editor or structure sketcher. -
Molecular Docking Studies of a Cyclic Octapeptide-Cyclosaplin from Sandalwood
Preprints (www.preprints.org) | NOT PEER-REVIEWED | Posted: 11 June 2019 doi:10.20944/preprints201906.0091.v1 Peer-reviewed version available at Biomolecules 2019, 9; doi:10.3390/biom9040123 Molecular Docking Studies of a Cyclic Octapeptide-Cyclosaplin from Sandalwood Abheepsa Mishra1, 2,* and Satyahari Dey1 1Plant Biotechnology Laboratory, Department of Biotechnology, Indian Institute of Technology Kharagpur, Kharagpur-721302, West Bengal, India; [email protected] (A.M.); [email protected] (S.D.) 2Department of Internal Medicine, The University of Texas Southwestern Medical Center, 5323 Harry Hines Blvd, Dallas, TX 75390, USA *Correspondence: [email protected]; Tel.:+1(518) 881-9196 Abstract Natural products from plants such as, chemopreventive agents attract huge attention because of their low toxicity and high specificity. The rational drug design in combination with structure based modeling and rapid screening methods offer significant potential for identifying and developing lead anticancer molecules. Thus, the molecular docking method plays an important role in screening a large set of molecules based on their free binding energies and proposes structural hypotheses of how the molecules can inhibit the target. Several peptide based therapeutics have been developed to combat several health disorders including cancers, metabolic disorders, heart-related, and infectious diseases. Despite the discovery of hundreds of such therapeutic peptides however, only few peptide-based drugs have made it to the market. Moreover, until date the activities of cyclic peptides towards molecular targets such as protein kinases, proteases, and apoptosis related proteins have never been explored. In this study we explore the in silico kinase and protease inhibitor potentials of cyclosaplin as well as study the interactions of cyclosaplin with other cancer-related proteins. -
Spoken Tutorial Project, IIT Bombay Brochure for Chemistry Department
Spoken Tutorial Project, IIT Bombay Brochure for Chemistry Department Name of FOSS Applications Employability GChemPaint GChemPaint is an editor for 2Dchem- GChemPaint is currently being developed ical structures with a multiple docu- as part of The Chemistry Development ment interface. Kit, and a Standard Widget Tool kit- based GChemPaint application is being developed, as part of Bioclipse. Jmol Jmol applet is used to explore the Jmol is a free, open source molecule viewer structure of molecules. Jmol applet is for students, educators, and researchers used to depict X-ray structures in chemistry and biochemistry. It is cross- platform, running on Windows, Mac OS X, and Linux/Unix systems. For PG Students LaTeX Document markup language and Value addition to academic Skills set. preparation system for Tex typesetting Essential for International paper presentation and scientific journals. For PG student for their project work Scilab Scientific Computation package for Value addition in technical problem numerical computations solving via use of computational methods for engineering problems, Applicable in Chemical, ECE, Electrical, Electronics, Civil, Mechanical, Mathematics etc. For PG student who are taking Physical Chemistry Avogadro Avogadro is a free and open source, Research and Development in Chemistry, advanced molecule editor and Pharmacist and University lecturers. visualizer designed for cross-platform use in computational chemistry, molecular modeling, material science, bioinformatics, etc. Spoken Tutorial Project, IIT Bombay Brochure for Commerce and Commerce IT Name of FOSS Applications / Employability LibreOffice – Writer, Calc, Writing letters, documents, creating spreadsheets, tables, Impress making presentations, desktop publishing LibreOffice – Base, Draw, Managing databases, Drawing, doing simple Mathematical Math operations For Commerce IT Students Drupal Drupal is a free and open source content management system (CMS). -
Evaluation of Protein-Ligand Docking Methods on Peptide-Ligand
bioRxiv preprint doi: https://doi.org/10.1101/212514; this version posted November 1, 2017. The copyright holder for this preprint (which was not certified by peer review) is the author/funder, who has granted bioRxiv a license to display the preprint in perpetuity. It is made available under aCC-BY-NC-ND 4.0 International license. Evaluation of protein-ligand docking methods on peptide-ligand complexes for docking small ligands to peptides Sandeep Singh1#, Hemant Kumar Srivastava1#, Gaurav Kishor1#, Harinder Singh1, Piyush Agrawal1 and G.P.S. Raghava1,2* 1CSIR-Institute of Microbial Technology, Sector 39A, Chandigarh, India. 2Indraprastha Institute of Information Technology, Okhla Phase III, Delhi India #Authors Contributed Equally Emails of Authors: SS: [email protected] HKS: [email protected] GK: [email protected] HS: [email protected] PA: [email protected] * Corresponding author Professor of Center for Computation Biology, Indraprastha Institute of Information Technology (IIIT Delhi), Okhla Phase III, New Delhi-110020, India Phone: +91-172-26907444 Fax: +91-172-26907410 E-mail: [email protected] Running Title: Benchmarking of docking methods 1 bioRxiv preprint doi: https://doi.org/10.1101/212514; this version posted November 1, 2017. The copyright holder for this preprint (which was not certified by peer review) is the author/funder, who has granted bioRxiv a license to display the preprint in perpetuity. It is made available under aCC-BY-NC-ND 4.0 International license. ABSTRACT In the past, many benchmarking studies have been performed on protein-protein and protein-ligand docking however there is no study on peptide-ligand docking.