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Tautomer Database: A Comprehensive Resource for Tautomerism Analyses

JOURNAL ARTICLE published 23 March 2020 in Journal of Chemical Information and Modeling

Authors: Devendra K. Dhaked | Laura Guasch | Marc C. Nicklaus

https://doi.org/10.1021/acs.jcim.9b01156 Actions

Automated Selection of Compounds with Physicochemical Properties To Maximize Bioavailability and Druglikeness

JOURNAL ARTICLE published 24 January 2011 in Journal of Chemical Information and Modeling

Authors: Taiji Oashi | Ashley L. Ringer | E. Prabhu Raman | Alexander D. MacKerell

https://doi.org/10.1021/ci100359a Actions

Beyond the Scope of Free-Wilson Analysis: Building Interpretable QSAR Models with Machine Learning Algorithms

JOURNAL ARTICLE published 24 June 2013 in Journal of Chemical Information and Modeling

Authors: Hongming Chen | Lars Carlsson | Mats Eriksson | Peter Varkonyi | Ulf Norinder | Ingemar Nilsson

https://doi.org/10.1021/ci4001376 Actions

Molecular Sparse Representation by a 3D Ellipsoid Radial Basis Function Neural Network via L1 Regularization

JOURNAL ARTICLE published 28 December 2020 in Journal of Chemical Information and Modeling

Research funded by Ministry of Science and Technology of the People's Republic of China (2016YF-B0201304) | National Natural Science Foundation of China (11771435,21573274)

Authors: Sheng Gui | Zhaodi Chen | Benzhuo Lu | Minxin Chen

https://doi.org/10.1021/acs.jcim.0c00585 Actions

A Searchable Map of PubChem

JOURNAL ARTICLE published 22 November 2010 in Journal of Chemical Information and Modeling

Authors: Ruud van Deursen | Lorenz C. Blum | Jean-Louis Reymond

https://doi.org/10.1021/ci100237q Actions

First-Principle Calculation of Reduced Masses in Vibrational Analysis Using Generalized Internal Coordinates:  Some Crucial Aspects and Examples

JOURNAL ARTICLE published 1 May 2007 in Journal of Chemical Information and Modeling

Authors: Jernej Stare

https://doi.org/10.1021/ci6005245 Actions

Dependences of Water Permeation through Cyclic Octa-peptide Nanotubes on Channel Length and Membrane Thickness

JOURNAL ARTICLE published 27 August 2012 in Journal of Chemical Information and Modeling

Authors: Jian Liu | Jianfen Fan | Min Cen | Xuezeng Song | Dongyan Liu | Weiqun Zhou | Zhao Liu | Jianfeng Yan

https://doi.org/10.1021/ci300185c Actions

Transport Behavior of a Single Ca2+, K+, and Na+ in a Water-Filled Transmembrane Cyclic Peptide Nanotube

JOURNAL ARTICLE published 26 May 2015 in Journal of Chemical Information and Modeling

Research funded by National Natural Science Foundation of China (21173154) | Ministry of Science and Technology of the People's Republic of China (2012CBB25803)

Authors: Xiliang Yan | Jianfen Fan | Yi Yu | Jian Xu | Mingming Zhang

https://doi.org/10.1021/acs.jcim.5b00025 Actions

Chemical Space, Scaffolds, and Halogenated Compounds of CMNPD: A Comprehensive Chemoinformatic Analysis

JOURNAL ARTICLE published 26 July 2021 in Journal of Chemical Information and Modeling

Research funded by Ministry of Science and Technology of the People's Republic of China (2019YFC1708902,2019ZX09201-005) | Natural Science Foundation of Beijing Municipality (7172118,7202088) | National Natural Science Foundation of China (21772005,82030108)

Authors: Ningfeng Liu | Junyong Lai | Chuanyu Lyu | Bo Qiang | Heyu Wang | Hongwei Jin | Liangren Zhang | Zhenming Liu

https://doi.org/10.1021/acs.jcim.1c00162 Actions

Atomdroid: A Computational Chemistry Tool for Mobile Platforms

JOURNAL ARTICLE published 23 April 2012 in Journal of Chemical Information and Modeling

Authors: Jonas Feldt | Ricardo A. Mata | Johannes M. Dieterich

https://doi.org/10.1021/ci2004219 Actions

New Insights into the Effect of Residue Mutations on the Rotavirus VP1 Function Using Molecular Dynamic Simulations

JOURNAL ARTICLE published 26 October 2020 in Journal of Chemical Information and Modeling

Research funded by Bureau of Educational and Cultural Affairs (G-1-00005)

Authors: Nabil Abid | Daniele Pietrucci | Marco Salemi | Giovanni Chillemi

https://doi.org/10.1021/acs.jcim.0c00475 Actions

Persistent Protein Motions in a Rugged Energy Landscape Revealed by Normal Mode Ensemble Analysis

JOURNAL ARTICLE published 28 December 2020 in Journal of Chemical Information and Modeling

Research funded by National Science Foundation (1616529) | U.S. Department of Energy (DE-SC0016317)

Authors: Tod D. Romo | Alan Grossfield | Andrea G. Markelz

https://doi.org/10.1021/acs.jcim.0c00879 Actions

Comment on “Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis”

JOURNAL ARTICLE published 23 September 2019 in Journal of Chemical Information and Modeling

Research funded by European Regional Development Fund (SYMBIT CZ.02.1.01/0.0/0.0/15_003/0000477)

Authors: Holger Kruse | Jiri Sponer | Pascal Auffinger

https://doi.org/10.1021/acs.jcim.9b00473 Actions

LigQ: A Webserver to Select and Prepare Ligands for Virtual Screening

JOURNAL ARTICLE published 28 August 2017 in Journal of Chemical Information and Modeling

Research funded by Consejo Superior de Investigaciones Cient?ficas (SAF2012-33481) | Consejo Nacional de Investigaciones Cient?ficas y T?cnicas (PIP1220110100850) | Agencia Nacional de Promoci?n Cient?fica y Tecnol?gica (PICT-2010-2805,PICT-GSK-2012-057) | Generalitat de Catalunya (2014 SGR 1189)

Authors: Leandro Radusky | Sergio Ruiz-Carmona | Carlos Modenutti | Xavier Barril | Adrian G. Turjanski | Marcelo A. Martí

https://doi.org/10.1021/acs.jcim.7b00241 Actions

General Purpose Interactive Physico-Chemical Property Exploration

JOURNAL ARTICLE published 1 May 2007 in Journal of Chemical Information and Modeling

Authors: Andrew Smellie

https://doi.org/10.1021/ci060052t Actions

Computational Design of Myristoylated Cell-Penetrating Peptides Targeting Oncogenic K-Ras.G12D at the Effector-Binding Membrane Interface

JOURNAL ARTICLE published 27 January 2020 in Journal of Chemical Information and Modeling

Research funded by National Institute of General Medical Sciences (R01GM112491)

Authors: Zhenlu Li | Matthias Buck

https://doi.org/10.1021/acs.jcim.9b00690 Actions

Exploring the Binding Pathway of Novel Nonpeptidomimetic Plasmepsin V Inhibitors

JOURNAL ARTICLE published 13 November 2023 in Journal of Chemical Information and Modeling

Research funded by European Regional Development Fund (1.1.1.2/VIAA/2/18/379)

Authors: Raitis Bobrovs | Laura Drunka | Iveta Kanepe | Aigars Jirgensons | Amedeo Caflisch | Matteo Salvalaglio | Kristaps Jaudzems

https://doi.org/10.1021/acs.jcim.3c00826 Actions

The Lazy Life of Lipid-Linked Oligosaccharides in All Life Domains

JOURNAL ARTICLE published 24 February 2020 in Journal of Chemical Information and Modeling

Research funded by Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior (23038.007777/2014-87)

Authors: Pablo R. Arantes | Conrado Pedebos | Marcelo D. Polêto | Laércio Pol-Fachin | Hugo Verli

https://doi.org/10.1021/acs.jcim.9b00904 Actions

Evaluation of Virtual Screening as a Tool for Chemical Genetic Applications

JOURNAL ARTICLE published 28 September 2009 in Journal of Chemical Information and Modeling

Authors: Valérie Campagna-Slater | Matthieu Schapira

https://doi.org/10.1021/ci900219u Actions

FAst MEtabolizer (FAME): A Rapid and Accurate Predictor of Sites of Metabolism in Multiple Species by Endogenous Enzymes

JOURNAL ARTICLE published 25 November 2013 in Journal of Chemical Information and Modeling

Authors: Johannes Kirchmair | Mark J. Williamson | Avid M. Afzal | Jonathan D. Tyzack | Alison P. K. Choy | Andrew Howlett | Patrik Rydberg | Robert C. Glen

https://doi.org/10.1021/ci400503s Actions
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