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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

989

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2

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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

2,507

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1

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Biological and Medicinal Chemistry

Working Paper

An Online Repository of Solvation Thermodynamic and Structural Maps of SARS-CoV-2 Targets

Brian Olson, Anthony Cruz, Lieyang Chen, Mossa Ghattas, Yeonji Ji, Kunhui Huang, Daniel J. McKay, Tom Kurtzman

Version 1 posted 13 May 2020

735

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Biological and Medicinal Chemistry

Working Paper

Novel Inhibitors of Eukaryotic Elongation Factor 2 Kinase: In Silico, Synthesis, and in Vitro Studies

Ferah CÖMERT ÖNDER, Serdar DURDAĞI, Nermin Kahraman, Tuğçe Nur Uslu, Hakan Kandemir, Esen Bellur Atici, Bülent ÖZPOLAT, Mehmet AY

Version 1 posted 02 December 2020

474

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Theoretical and Computational Chemistry

Working Paper

Fast Neural Network Engine for Natural Science Language Processing: A Drug-Search Case.

Vadim V. Korolev, Artem Mitrofanov, Kirill Karpov, Valery Tkachenko

Version 2 posted 26 August 2020

444

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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

1,031

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Biological and Medicinal Chemistry

Working Paper

Prediction and Validation of a Druggable Site on Virulence Factor of Drug Resistant Burkholderia Cenocepacia

Kanhaya Lal, Rafael Bermo, Jonathan Cramer, Francesca Vasile, Beat Ernst, Anne Imberty, Anna Bernardi, Annabelle Varrot, Laura Belvisi

Version 1 posted 25 September 2020

300

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Theoretical and Computational Chemistry

Working Paper

LigGPT: Molecular Generation using a Transformer-Decoder Model

Viraj Bagal, Rishal Aggarwal, P. K. Vinod, U. Deva Priyakumar

Version 1 posted 11 May 2021

3,700

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5

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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

586

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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

1,008

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83 results in drug design in Keywords: drug design

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

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

An Online Repository of Solvation Thermodynamic and Structural Maps of SARS-CoV-2 Targets

Novel Inhibitors of Eukaryotic Elongation Factor 2 Kinase: In Silico, Synthesis, and in Vitro Studies

Fast Neural Network Engine for Natural Science Language Processing: A Drug-Search Case.

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

Prediction and Validation of a Druggable Site on Virulence Factor of Drug Resistant Burkholderia Cenocepacia

LigGPT: Molecular Generation using a Transformer-Decoder Model

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

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

83 results in Keywords: drug design