DAKB-GPCRs: An Integrated Computational Platform for Drug Abuse Related GPCRs

JOURNAL ARTICLE published 22 April 2019 in Journal of Chemical Information and Modeling

Research funded by National Institute on Drug Abuse (P30 DA035778A1,R01 DA025612) | U.S. Department of Defense (W81XWH-16-1-0490)

Authors: Maozi Chen | Yankang Jing | Lirong Wang | Zhiwei Feng | Xiang-Qun Xie

Elucidation of Conformational States, Dynamics, and Mechanism of Binding in Human κ-Opioid Receptor Complexes

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

Research funded by European Commission (ARCADE 245866,NanoPUZZLES 309837)

Authors: Georgios Leonis | Aggelos Avramopoulos | Ramin Ekhteiari Salmas | Serdar Durdagi | Mine Yurtsever | Manthos G. Papadopoulos

STarFish: A Stacked Ensemble Target Fishing Approach and its Application to Natural Products

JOURNAL ARTICLE published 25 November 2019 in Journal of Chemical Information and Modeling

Research funded by National Cancer Institute (2P01 CA125066)

Authors: Nicholas T. Cockroft | Xiaolin Cheng | James R. Fuchs

Resolution Measurement from a Single Reconstructed Cryo-EM Density Map with Multiscale Spectral Analysis

JOURNAL ARTICLE published 25 June 2018 in Journal of Chemical Information and Modeling

Research funded by Science and Technology Commission of Shanghai Municipality (17JC1403500,16JC1404300) | National Natural Science Foundation of China (61671288,61725302,61603161,91530321)

Authors: Yu-Jiao Yang | Shuai Wang | Biao Zhang | Hong-Bin Shen

Will Cryo-Electron Microscopy Shift the Current Paradigm in Protein Structure Prediction?

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

Research funded by Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung (200021_157217)

Authors: Luciano A. Abriata | Matteo Dal Peraro

Concept-Based Semi-Automatic Classification of Drugs

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

Authors: Harsha Gurulingappa | Corinna Kolářik | Martin Hofmann-Apitius | Juliane Fluck

Computational Study of Driving Forces in ATSP, PDIQ, and P53 Peptide Binding: C═O···C═O Tetrel Bonding Interactions at Work

JOURNAL ARTICLE published 22 May 2023 in Journal of Chemical Information and Modeling

Research funded by American Cancer Society (AWD 135544) | DGICYT (PID2020-115637GB-I00)

Authors: Lijun Lang | Antonio Frontera | Alberto Perez | Antonio Bauzá

Structure–Kinetics Relationships of Opioids from Metadynamics and Machine Learning Analysis

JOURNAL ARTICLE published 10 April 2023 in Journal of Chemical Information and Modeling

Research funded by National Institute of General Medical Sciences (R01GM098818)

Authors: Paween Mahinthichaichan | Ruibin Liu | Quynh N. Vo | Christopher R. Ellis | Lidiya Stavitskaya | Jana Shen

Role of Stacking Interactions in the Stability of Primitive Genetics: A Quantum Chemical View

JOURNAL ARTICLE published 27 September 2021 in Journal of Chemical Information and Modeling

Research funded by University Grants Commission (F.4-5(176-FRP/2015(BSR))) | Department of Science and Technology, Ministry of Science and Technology (IFA14-CH162,SR/WOS-A/CS-99/2018) | Natural Sciences and Engineering Research Council of Canada (2016-04568)

Authors: Sarabjeet Kaur | Payal Grover | Stacey D. Wetmore | Purshotam Sharma

Design of Combinatorial Libraries for the Exploration of Virtual Hits from Fragment Space Searches with LoFT

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

Authors: Uta Lessel | Bernd Wellenzohn | J. Robert Fischer | Matthias Rarey

Long-Distance Structural Consequences of H-Bonding. How H-Bonding Affects Aromaticity of the Ring in Variously Substituted Aniline/Anilinium/Anilide Complexes with Bases and Acids

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

Authors: Halina Szatyłowicz | Tadeusz M. Krygowski | Joanna E. Zachara-Horeglad

Experimental and Quantum Chemical Modeling Studies of the Interactions of l-Phenylalanine with Divalent Transition Metal Cations

JOURNAL ARTICLE published 22 September 2014 in Journal of Chemical Information and Modeling

Authors: Shilpi Mandal | Gunajyoti Das | Hassan Askari

PRIMoRDiA: A Software to Explore Reactivity and Electronic Structure in Large Biomolecules

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

Research funded by Conselho Nacional de Desenvolvimento Cient?fico e Tecnol?gico (309761/2017-4)

Authors: Igor Barden Grillo | Gabriel A. Urquiza-Carvalho | Gerd Bruno Rocha

Issue Editorial Masthead

JOURNAL ARTICLE published 11 March 2024 in Journal of Chemical Information and Modeling

Grand Canonical Free-Energy Calculations of Protein−Ligand Binding

JOURNAL ARTICLE published 27 April 2009 in Journal of Chemical Information and Modeling

Authors: Matthew Clark | Sia Meshkat | Jeffrey S. Wiseman

Machine Learning for Sequence and Structure-Based Protein–Ligand Interaction Prediction

JOURNAL ARTICLE published 11 March 2024 in Journal of Chemical Information and Modeling

Research funded by National Key Research and Development Program of China (2021YFA1201000)

Authors: Yunjiang Zhang | Shuyuan Li | Kong Meng | Shaorui Sun

Pliability in the m⁶A-Binding Region Extends Druggability of YTH Domains

JOURNAL ARTICLE published 11 March 2024 in Journal of Chemical Information and Modeling

Research funded by Alzheimer's Association (AARG-NTF-22-923774) | Associazione Italiana per la Ricerca sul Cancro (22075,19882) | HORIZON EUROPE Marie Sklodowska-Curie Actions (956810) | AIL Trentino (40104152)

Authors: Giulia Cazzanelli | Andrea Dalle Vedove | Giovanni Spagnolli | Luca Terruzzi | Enrica Colasurdo | Alberto Boldrini | Alexandros Patsilinakos | Mattia Sturlese | Alessandro Grottesi | Emiliano Biasini | Alessandro Provenzani | Alessandro Quattrone | Graziano Lolli

ADMET-PrInt: Evaluation of ADMET Properties: Prediction and Interpretation

JOURNAL ARTICLE published 11 March 2024 in Journal of Chemical Information and Modeling

Research funded by Narodowe Centrum Nauki (OPUS 2018/31/B/NZ2/00165)

Authors: Ewelina Jamrozik | Marek Śmieja | Sabina Podlewska

APE-Gen2.0: Expanding Rapid Class I Peptide–Major Histocompatibility Complex Modeling to Post-Translational Modifications and Noncanonical Peptide Geometries

JOURNAL ARTICLE published 11 March 2024 in Journal of Chemical Information and Modeling

Research funded by Cancer Prevention and Research Institute of Texas (RP170593) | National Institutes of Health (U01CA258512)

Authors: Romanos Fasoulis | Mauricio M. Rigo | Gregory Lizée | Dinler A. Antunes | Lydia E. Kavraki

ZINClick: A Database of 16 Million Novel, Patentable, and Readily Synthesizable 1,4-Disubstituted Triazoles

JOURNAL ARTICLE published 24 February 2014 in Journal of Chemical Information and Modeling

Authors: Alberto Massarotti | Angelo Brunco | Giovanni Sorba | Gian Cesare Tron