Enzyme Substrate Prediction from Three-Dimensional Feature Representations Using Space-Filling Curves

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

Research funded by Division of Chemistry (2227112)

Authors: Dmitrij Rappoport | Adrian Jinich

Locating Large, Flexible Ligands on Proteins

JOURNAL ARTICLE published 26 February 2018 in Journal of Chemical Information and Modeling

Research funded by Deutsche Forschungsgemeinschaft (CRC 1093)

Authors: Jean-Noël Grad | Alba Gigante | Christoph Wilms | Jan Nikolaj Dybowski | Ludwig Ohl | Christian Ottmann | Carsten Schmuck | Daniel Hoffmann

Scoring of Side-Chain Packings: An Analysis of Weight Factors and Molecular Dynamics Structures

JOURNAL ARTICLE published 26 February 2018 in Journal of Chemical Information and Modeling

Research funded by Consejo Nacional de Ciencia y Tecnolog?a (219)

Authors: Jose Colbes | Sergio A. Aguila | Carlos A. Brizuela

Issue Editorial Masthead

JOURNAL ARTICLE published 28 March 2016 in Journal of Chemical Information and Modeling

Issue Publication Information

JOURNAL ARTICLE published 22 October 2018 in Journal of Chemical Information and Modeling

QM/MM Simulations of Amyloid-β 42 Degradation by IDE in the Presence and Absence of ATP

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

Research funded by Fundação de Amparo à Ciência e Tecnologia do Estado de Pernambuco (APQ-14731.06/10)

Authors: Carlos H. B. da Cruz | G. M. Seabra

Conformational Free Energy Modeling of Druglike Molecules by Metadynamics in the WHIM Space

JOURNAL ARTICLE published 26 March 2012 in Journal of Chemical Information and Modeling

Authors: Vojtěch Spiwok | Katarína Hlat-Glembová | Igor Tvaroška | Blanka Králová

Toward the Identification of a Reliable 3D QSAR Pharmacophore Model for the CCK2 Receptor Antagonism

JOURNAL ARTICLE published 25 May 2012 in Journal of Chemical Information and Modeling

Authors: Amit K. Gupta | Kanika Varshney | Anil K. Saxena

Improved Machine Learning Models for Predicting Selective Compounds

JOURNAL ARTICLE published 25 May 2012 in Journal of Chemical Information and Modeling

Authors: Xia Ning | Michael Walters | George Karypis

Investigation of Melting Dynamics of Hafnium Clusters

JOURNAL ARTICLE published 27 March 2017 in Journal of Chemical Information and Modeling

Authors: Wei Chun Ng | Thong Leng Lim | Tiem Leong Yoon

Comparative Study on the Use of Docking and Bayesian Categorization To Predict Ligand Binding to Nicotinic Acetylcholine Receptors (nAChRs) Subtypes

JOURNAL ARTICLE published 23 December 2013 in Journal of Chemical Information and Modeling

Authors: David C. Kombo | Merouane Bencherif

Fragment-Based Drug Discovery Using a Multidomain, Parallel MD-MM/PBSA Screening Protocol

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

Authors: Tian Zhu | Hyun Lee | Hao Lei | Christopher Jones | Kavankumar Patel | Michael E. Johnson | Kirk E. Hevener

Fully Automated Flexible Docking of Ligands into Flexible Synthetic Receptors Using Forward and Inverse Docking Strategies

JOURNAL ARTICLE published 1 March 2006 in Journal of Chemical Information and Modeling

Authors: Andreas Kämper | Joannis Apostolakis | Matthias Rarey | Christel M. Marian | Thomas Lengauer

QSAR Models for Predicting the Similarity in Binding Profiles for Pairs of Protein Kinases and the Variation of Models between Experimental Data Sets

JOURNAL ARTICLE published 24 August 2009 in Journal of Chemical Information and Modeling

Authors: Robert P. Sheridan | Kiyean Nam | Vladimir N. Maiorov | Daniel R. McMasters | Wendy D. Cornell

SPRESIweb 2.1, a Selective Chemical Synthesis and Reaction Database

JOURNAL ARTICLE published 1 September 2005 in Journal of Chemical Information and Modeling

Authors: Dana L. Roth

Membrane-Interaction Quantitative Structure−Activity Relationship (MI-QSAR) Analyses of Skin Penetration Enhancers

JOURNAL ARTICLE published 1 June 2008 in Journal of Chemical Information and Modeling

Authors: Tao Zheng | A. J. Hopfinger | Emilio X. Esposito | Jianzhong Liu | Yufeng J. Tseng

Alkane/Water Partition Coefficient Calculation Based on the Modified AM1 Method and Internal Hydrogen Bonding Sampling Using COSMO-RS

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

Research funded by H2020 Industrial Leadership (760907)

Authors: Panagiotis C. Petris | Paul Becherer | Johannes G. E. M. Fraaije

Specificity and Reactivity of Mycobacterium tuberculosis Serine/Threonine Kinases PknG and PknB

JOURNAL ARTICLE published 11 April 2022 in Journal of Chemical Information and Modeling

Research funded by Agencia Nacional de Promoci?n Cient?fica y Tecnol?gica (PICT2015-2276)

Authors: Osvaldo Burastero | Marisol Cabrera | Elias D. Lopez | Lucas A. Defelipe | Juan Pablo Arcon | Rosario Durán | Marcelo A. Marti | Adrian G. Turjanski

ChemDoodle 6.0

JOURNAL ARTICLE published 25 August 2014 in Journal of Chemical Information and Modeling

Authors: William L. Todsen

Prediction of Aptamer–Small-Molecule Interactions Using Metastable States from Multiple Independent Molecular Dynamics Simulations

JOURNAL ARTICLE published 10 October 2022 in Journal of Chemical Information and Modeling

Research funded by Research Grants Council, University Grants Committee (CRF C6107-20G,GRF 16303522,GRF 16306218)

Authors: Alan Fernando Rodríguez Serrano | I-Ming Hsing