A Study on Cheminformatics and Its Applications on Modern Drug Discovery
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Olaseni Sode
Olaseni Sode Work Address: 5735 S. Ellis Ave. [email protected] Searle 231 +1 (314) 856-2373 The University of Chicago Chicago, IL 60615 Home Address: 1119 E Hyde Park Blvd [email protected] Apt. 3E +1 (314) 856-2373 Chicago, IL 60615 http://www.olaseniosode.com Education University of Illinois at Urbana-Champaign Urbana, IL Ph.D. in Chemistry September 2012 – Supervisor: Professor So Hirata – Thesis title: A Theoretical Study of Molecular Crystals – Transferred from the University of Florida in 2010 with Prof. Hirata Morehouse College Atlanta, GA B.S. & B.A. in Chemistry and French December 2006 – Studied at the Université de Nantes, Nantes, France (2004-2005) Research Experience The University of Chicago Chicago, IL Postdoctoral Research – research advisor: Dr. Gregory A. Voth 2012–present – Studied proposed proton transport minimum free-energy pathways in [FeFe]-hydrogenase via molecular dynamics simulations and the multistate empirical valence bond technique. – Collaborated to develop the multiscale string method to accelerate refinement of chemical reaction pathways of adenosine triphosphate (ATP) hydrolysis in globular and filamentous actin proteins. University of California, San Diego La Jolla, CA Visiting Scholar – research advisor: Dr. Francesco Paesani 2014, 2015 – Developed and implemented a reactive molecular dynamics scheme for condensed phase systems of the hydrated hydronium ions. University of Illinois at Urbana-Champaign Urbana, IL Doctoral Research – research advisor: Dr. So Hirata 2010-2012 – Characterized the vibrational structure of extended systems including infrared and Raman-active vibrations, as well as phonon dispersions and densities of states in the first Brillouin zone. – Developed zero-point vibrational energy analysis scheme for molecular clusters using a fragmented, local basis scheme. -
Pysimm: a Python Package for Simulation of Molecular Systems
SoftwareX 6 (2016) 7–12 Contents lists available at ScienceDirect SoftwareX journal homepage: www.elsevier.com/locate/softx pysimm: A python package for simulation of molecular systems Michael E. Fortunato a, Coray M. Colina a,b,∗ a Department of Chemistry, University of Florida, Gainesville, FL 32611, United States b Department of Materials Science and Engineering and Nuclear Engineering, University of Florida, Gainesville, FL 32611, United States article info a b s t r a c t Article history: In this work, we present pysimm, a python package designed to facilitate structure generation, simulation, Received 15 August 2016 and modification of molecular systems. pysimm provides a collection of simulation tools and smooth Received in revised form integration with highly optimized third party software. Abstraction layers enable a standardized 1 December 2016 methodology to assign various force field models to molecular systems and perform simple simulations. Accepted 5 December 2016 These features have allowed pysimm to aid the rapid development of new applications specifically in the area of amorphous polymer simulations. Keywords: ' 2016 The Authors. Published by Elsevier B.V. Amorphous polymers Molecular simulation This is an open access article under the CC BY license Python (http://creativecommons.org/licenses/by/4.0/). Code metadata Current code version v0.1 Permanent link to code/repository used for this code version https://github.com/ElsevierSoftwareX/SOFTX-D-16-00070 Legal Code License MIT Code versioning system used git Software code languages, tools, and services used python2.7 Compilation requirements, operating environments & Linux dependencies If available Link to developer documentation/manual http://pysimm.org/documentation/ Support email for questions [email protected] 1. -
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. -
Mannhold Methods and Principles in Medicinal Chemistry
Molecular Drug Properties Edited by Raimund Mannhold Methods and Principles in Medicinal Chemistry Edited by R. Mannhold, H. Kubinyi, G. Folkers Editorial Board H. Timmerman, J. Vacca, H. van de Waterbeemd, T. Wieland Previous Volumes of this Series: G. Cruciani (ed.) T. Langer, R. D. Hofmann (eds.) Molecular Interaction Fields Pharmacophores and Vol. 27 Pharmacophore Searches 2006, ISBN 978-3-527-31087-6 Vol. 32 2006, ISBN 978-3-527-31250-4 M. Hamacher, K. Marcus, K. Stühler, A. van Hall, B. Warscheid, H. E. Meyer (eds.) E. Francotte, W. Lindner (eds.) Proteomics in Drug Research Chirality in Drug Research Vol. 28 Vol. 33 2006, ISBN 978-3-527-31226-9 2006, ISBN 978-3-527-31076-0 D. J. Triggle, M. Gopalakrishnan, W. Jahnke, D. A. Erlanson (eds.) D. Rampe, W. Zheng (eds.) Fragment-based Approaches Voltage-Gated Ion Channels in Drug Discovery as Drug Targets Vol. 34 Vol. 29 2006, ISBN 978-3-527-31291-7 2006, ISBN 978-3-527-31258-0 D. Rognan (ed.) J. Hüser (ed.) Ligand Design for G High-Throughput Screening Protein-coupled Receptors in Drug Discovery Vol. 30 Vol. 35 2006, ISBN 978-3-527-31284-9 2006, ISBN 978-3-527-31283-2 D. A. Smith, H. van de Waterbeemd, K. Wanner, G. Höfner (eds.) D. K. Walker Mass Spectrometry in Pharmacokinetics and Medicinal Chemistry Metabolism in Drug Design, Vol. 36 2nd Ed. 2007, ISBN 978-3-527-31456-0 Vol. 31 2006, ISBN 978-3-527-31368-6 Molecular Drug Properties Measurement and Prediction Edited by Raimund Mannhold Series Editors All books published by Wiley-VCH are carefully produced. -
Reactive Molecular Dynamics Study of the Thermal Decomposition of Phenolic Resins
Article Reactive Molecular Dynamics Study of the Thermal Decomposition of Phenolic Resins Marcus Purse 1, Grace Edmund 1, Stephen Hall 1, Brendan Howlin 1,* , Ian Hamerton 2 and Stephen Till 3 1 Department of Chemistry, Faculty of Engineering and Physical Sciences, University of Surrey, Guilford, Surrey GU2 7XH, UK; [email protected] (M.P.); [email protected] (G.E.); [email protected] (S.H.) 2 Bristol Composites Institute (ACCIS), Department of Aerospace Engineering, School of Civil, Aerospace, and Mechanical Engineering, University of Bristol, Bristol BS8 1TR, UK; [email protected] 3 Defence Science and Technology Laboratory, Porton Down, Salisbury SP4 0JQ, UK; [email protected] * Correspondence: [email protected]; Tel.: +44-1483-686-248 Received: 6 March 2019; Accepted: 23 March 2019; Published: 28 March 2019 Abstract: The thermal decomposition of polyphenolic resins was studied by reactive molecular dynamics (RMD) simulation at elevated temperatures. Atomistic models of the polyphenolic resins to be used in the RMD were constructed using an automatic method which calls routines from the software package Materials Studio. In order to validate the models, simulated densities and heat capacities were compared with experimental values. The most suitable combination of force field and thermostat for this system was the Forcite force field with the Nosé–Hoover thermostat, which gave values of heat capacity closest to those of the experimental values. Simulated densities approached a final density of 1.05–1.08 g/cm3 which compared favorably with the experimental values of 1.16–1.21 g/cm3 for phenol-formaldehyde resins. -
How to Modify LAMMPS: from the Prospective of a Particle Method Researcher
chemengineering Article How to Modify LAMMPS: From the Prospective of a Particle Method Researcher Andrea Albano 1,* , Eve le Guillou 2, Antoine Danzé 2, Irene Moulitsas 2 , Iwan H. Sahputra 1,3, Amin Rahmat 1, Carlos Alberto Duque-Daza 1,4, Xiaocheng Shang 5 , Khai Ching Ng 6, Mostapha Ariane 7 and Alessio Alexiadis 1,* 1 School of Chemical Engineering, University of Birmingham, Birmingham B15 2TT, UK; [email protected] (I.H.S.); [email protected] (A.R.); [email protected] (C.A.D.-D.) 2 Centre for Computational Engineering Sciences, Cranfield University, Bedford MK43 0AL, UK; Eve.M.Le-Guillou@cranfield.ac.uk (E.l.G.); A.Danze@cranfield.ac.uk (A.D.); i.moulitsas@cranfield.ac.uk (I.M.) 3 Industrial Engineering Department, Petra Christian University, Surabaya 60236, Indonesia 4 Department of Mechanical and Mechatronic Engineering, Universidad Nacional de Colombia, Bogotá 111321, Colombia 5 School of Mathematics, University of Birmingham, Edgbaston, Birmingham B15 2TT, UK; [email protected] 6 Department of Mechanical, Materials and Manufacturing Engineering, University of Nottingham Malaysia, Jalan Broga, Semenyih 43500, Malaysia; [email protected] 7 Department of Materials and Engineering, Sayens-University of Burgundy, 21000 Dijon, France; [email protected] * Correspondence: [email protected] or [email protected] (A.A.); [email protected] (A.A.) Citation: Albano, A.; le Guillou, E.; Danzé, A.; Moulitsas, I.; Sahputra, Abstract: LAMMPS is a powerful simulator originally developed for molecular dynamics that, today, I.H.; Rahmat, A.; Duque-Daza, C.A.; also accounts for other particle-based algorithms such as DEM, SPH, or Peridynamics. -
Preparing and Analyzing Large Molecular Simulations With
Preparing and Analyzing Large Molecular Simulations with VMD John Stone, Senior Research Programmer NIH Center for Macromolecular Modeling and Bioinformatics, University of Illinois at Urbana-Champaign VMD Tutorials Home Page • http://www.ks.uiuc.edu/Training/Tutorials/ – Main VMD tutorial – VMD images and movies tutorial – QwikMD simulation preparation and analysis plugin – Structure check – VMD quantum chemistry visualization tutorial – Visualization and analysis of CPMD data with VMD – Parameterizing small molecules using ffTK Overview • Introduction • Data model • Visualization • Scripting and analytical features • Trajectory analysis and visualization • High fidelity ray tracing • Plugins and user-extensibility • Large system analysis and visualization VMD – “Visual Molecular Dynamics” • 100,000 active users worldwide • Visualization and analysis of: – Molecular dynamics simulations – Lattice cell simulations – Quantum chemistry calculations – Cryo-EM densities, volumetric data • User extensible scripting and plugins • http://www.ks.uiuc.edu/Research/vmd/ Cell-Scale Modeling MD Simulation VMD – “Visual Molecular Dynamics” • Unique capabilities: • Visualization and analysis of: – Trajectories are fundamental to VMD – Molecular dynamics simulations – Support for very large systems, – “Particle” systems and whole cells now reaching billions of particles – Cryo-EM densities, volumetric data – Extensive GPU acceleration – Quantum chemistry calculations – Parallel analysis/visualization with MPI – Sequence information MD Simulations Cell-Scale -
Biomolecular Simulation Data Management In
BIOMOLECULAR SIMULATION DATA MANAGEMENT IN HETEROGENEOUS ENVIRONMENTS Julien Charles Victor Thibault A dissertation submitted to the faculty of The University of Utah in partial fulfillment of the requirements for the degree of Doctor of Philosophy Department of Biomedical Informatics The University of Utah December 2014 Copyright © Julien Charles Victor Thibault 2014 All Rights Reserved The University of Utah Graduate School STATEMENT OF DISSERTATION APPROVAL The dissertation of Julien Charles Victor Thibault has been approved by the following supervisory committee members: Julio Cesar Facelli , Chair 4/2/2014___ Date Approved Thomas E. Cheatham , Member 3/31/2014___ Date Approved Karen Eilbeck , Member 4/3/2014___ Date Approved Lewis J. Frey _ , Member 4/2/2014___ Date Approved Scott P. Narus , Member 4/4/2014___ Date Approved And by Wendy W. Chapman , Chair of the Department of Biomedical Informatics and by David B. Kieda, Dean of The Graduate School. ABSTRACT Over 40 years ago, the first computer simulation of a protein was reported: the atomic motions of a 58 amino acid protein were simulated for few picoseconds. With today’s supercomputers, simulations of large biomolecular systems with hundreds of thousands of atoms can reach biologically significant timescales. Through dynamics information biomolecular simulations can provide new insights into molecular structure and function to support the development of new drugs or therapies. While the recent advances in high-performance computing hardware and computational methods have enabled scientists to run longer simulations, they also created new challenges for data management. Investigators need to use local and national resources to run these simulations and store their output, which can reach terabytes of data on disk. -
Introduction to Bioinformatics (Elective) – SBB1609
SCHOOL OF BIO AND CHEMICAL ENGINEERING DEPARTMENT OF BIOTECHNOLOGY Unit 1 – Introduction to Bioinformatics (Elective) – SBB1609 1 I HISTORY OF BIOINFORMATICS Bioinformatics is an interdisciplinary field that develops methods and software tools for understanding biologicaldata. As an interdisciplinary field of science, bioinformatics combines computer science, statistics, mathematics, and engineering to analyze and interpret biological data. Bioinformatics has been used for in silico analyses of biological queries using mathematical and statistical techniques. Bioinformatics derives knowledge from computer analysis of biological data. These can consist of the information stored in the genetic code, but also experimental results from various sources, patient statistics, and scientific literature. Research in bioinformatics includes method development for storage, retrieval, and analysis of the data. Bioinformatics is a rapidly developing branch of biology and is highly interdisciplinary, using techniques and concepts from informatics, statistics, mathematics, chemistry, biochemistry, physics, and linguistics. It has many practical applications in different areas of biology and medicine. Bioinformatics: Research, development, or application of computational tools and approaches for expanding the use of biological, medical, behavioral or health data, including those to acquire, store, organize, archive, analyze, or visualize such data. Computational Biology: The development and application of data-analytical and theoretical methods, mathematical modeling and computational simulation techniques to the study of biological, behavioral, and social systems. "Classical" bioinformatics: "The mathematical, statistical and computing methods that aim to solve biological problems using DNA and amino acid sequences and related information.” The National Center for Biotechnology Information (NCBI 2001) defines bioinformatics as: "Bioinformatics is the field of science in which biology, computer science, and information technology merge into a single discipline. -
Joelib Tutorial
JOELib Tutorial A Java based cheminformatics/computational chemistry package Dipl. Chem. Jörg K. Wegner JOELib Tutorial: A Java based cheminformatics/computational chemistry package by Dipl. Chem. Jörg K. Wegner Published $Date: 2004/03/16 09:16:14 $ Copyright © 2002, 2003, 2004 Dept. Computer Architecture, University of Tübingen, GermanyJörg K. Wegner Updated $Date: 2004/03/16 09:16:14 $ License This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation version 2 of the License. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. Documents PS (JOELibTutorial.ps), PDF (JOELibTutorial.pdf), RTF (JOELibTutorial.rtf) versions of this tutorial are available. Plucker E-Book (http://www.plkr.org) versions: HiRes-color (JOELib-HiRes-color.pdb), HiRes-grayscale (JOELib-HiRes-grayscale.pdb) (recommended), HiRes-black/white (JOELib-HiRes-bw.pdb), color (JOELib-color.pdb), grayscale (JOELib-grayscale.pdb), black/white (JOELib-bw.pdb) Revision History Revision $Revision: 1.5 $ $Date: 2004/03/16 09:16:14 $ $Id: JOELibTutorial.sgml,v 1.5 2004/03/16 09:16:14 wegner Exp $ Table of Contents Preface ........................................................................................................................................................i 1. Installing JOELib -
Optimizing the Use of Open-Source Software Applications in Drug
DDT • Volume 11, Number 3/4 • February 2006 REVIEWS TICS INFORMA Optimizing the use of open-source • software applications in drug discovery Reviews Werner J. Geldenhuys1, Kevin E. Gaasch2, Mark Watson2, David D. Allen1 and Cornelis J.Van der Schyf1,3 1Department of Pharmaceutical Sciences, School of Pharmacy,Texas Tech University Health Sciences Center, Amarillo,TX, USA 2West Texas A&M University, Canyon,TX, USA 3Pharmaceutical Chemistry, School of Pharmacy, North-West University, Potchefstroom, South Africa Drug discovery is a time consuming and costly process. Recently, a trend towards the use of in silico computational chemistry and molecular modeling for computer-aided drug design has gained significant momentum. This review investigates the application of free and/or open-source software in the drug discovery process. Among the reviewed software programs are applications programmed in JAVA, Perl and Python, as well as resources including software libraries. These programs might be useful for cheminformatics approaches to drug discovery, including QSAR studies, energy minimization and docking studies in drug design endeavors. Furthermore, this review explores options for integrating available computer modeling open-source software applications in drug discovery programs. To bring a new drug to the market is very costly, with the current of combinatorial approaches and HTS. The addition of computer- price tag approximating US$800 million, according to data reported aided drug design technologies to the R&D approaches of a com- in a recent study [1]. Therefore, it is not surprising that pharma- pany, could lead to a reduction in the cost of drug design and ceutical companies are seeking ways to optimize costs associated development by up to 50% [6,7].