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Theoretical and Computational Chemistry

Working Paper

Bind3P: Optimization of a Water Model with Host-Guest Binding Data

Jian Yin, Niel M. Henriksen, Hari S. Muddana, Michael K. Gilson

Version 2 posted 02 April 2018

1,004

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Biological and Medicinal Chemistry

Working Paper

Medicinal Chemistry Database GDBMedChem

Mahendra Awale, Finton Sirockin, Nikolaus Stiefl, Jean-Louis Reymond

Version 1 posted 27 February 2019

820

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Theoretical and Computational Chemistry

Working Paper

Cheminformatics Modeling of Closantel Analogues for Treating River Blindness

Melaine A. Kuenemann, Phyo Phyo Zin, Sravya Kuchibhotla, Denis Fourches

Version 1 posted 17 January 2020

468

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Biological and Medicinal Chemistry

Working Paper

Design of a Small Molecule That Stimulates VEGFA Informed from an Expanded Encyclopedia of RNA Fold-Small Molecule Interactions

Hafeez Haniff, Laurent Knerr, Xiaohui Liu, Gogce Crynen, Jonas Boström, Daniel Abegg, Alexander Adibekian, Malin Lemurell, Matthew Disney

Version 1 posted 09 April 2019

804

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2

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Theoretical and Computational Chemistry

Working Paper

Towards Efficient Generation, Correction and Properties Control of Unique Drug-like Structures

Maksym Druchok, Dzvenymyra Yarish, Oleksandr Gurbych, Mykola Maksymenko

Version 1 posted 09 October 2019

966

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Biological and Medicinal Chemistry

Working Paper

Molecular Recognition of SARS-CoV-2 Spike Glycoprotein: Quantum Chemical Hot Spot and Epitope Analyses

Chiduru Watanabe, Yoshio Okiyama, Shigenori Tanaka, Kaori Fukuzawa, Teruki Honma

Version 3 posted 27 November 2020

926

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2

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Theoretical and Computational Chemistry

Working Paper

In silico Evaluation of the Thr58-associated Conserved Water with KRAS Switch-II Pocket Binders

Renne Leini, Tatu Pantsar

Version 1 posted 22 November 2022

320

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Theoretical and Computational Chemistry

Working Paper

MoleGuLAR: Molecule Generation using Reinforcement Learning with Alternating Rewards

Manan Goel, Shampa Raghunathan, Siddhartha Laghuvarapu, U. Deva Priyakumar

Version 1 posted 27 July 2021

1,029

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Theoretical and Computational Chemistry

Working Paper

Prediction of Drug-Target Binding Kinetics for Flexible Proteins by Comparative Binding Energy Analysis

Ariane Nunes Alves, Fabian Ormersbach, Rebecca Wade, Ariane Nunes-Alves

Version 2 posted 04 June 2021

537

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Biological and Medicinal Chemistry

Working Paper

De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence

Navneet Bung, Sowmya Ramaswamy Krishnan, Gopalakrishnan Bulusu, Arijit Roy

Version 2 posted 27 March 2020

2,438

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3

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Refine Search

75 results in drug design in Keywords: drug design

Bind3P: Optimization of a Water Model with Host-Guest Binding Data

Medicinal Chemistry Database GDBMedChem

Cheminformatics Modeling of Closantel Analogues for Treating River Blindness

Design of a Small Molecule That Stimulates VEGFA Informed from an Expanded Encyclopedia of RNA Fold-Small Molecule Interactions

Towards Efficient Generation, Correction and Properties Control of Unique Drug-like Structures

Molecular Recognition of SARS-CoV-2 Spike Glycoprotein: Quantum Chemical Hot Spot and Epitope Analyses

In silico Evaluation of the Thr58-associated Conserved Water with KRAS Switch-II Pocket Binders

MoleGuLAR: Molecule Generation using Reinforcement Learning with Alternating Rewards

Prediction of Drug-Target Binding Kinetics for Flexible Proteins by Comparative Binding Energy Analysis

De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence

75 results in Keywords: drug design