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Theoretical and Computational Chemistry

Working Paper

Investigating the Mechanism of Kainate Receptor and Identifying its Inhibitors Using In-Silico Techniques

Amrutha Kara, Gaurav Sharma

Version 1 posted 08 November 2024

52

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Biological and Medicinal Chemistry

Working Paper

Computational design of drugs for Epilepsy using a novel guided evolutionary algorithm for enhanced Blood Brain Barrier permeability

Sekhar Talluri

Version 1 posted 29 April 2024

94

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Theoretical and Computational Chemistry

Working Paper

Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules

Yashaswi Pathak, Siddhartha Laghuvarapu, Sarvesh Mehta, U. Deva Priyakumar

Version 2 posted 10 December 2019

1,391

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Theoretical and Computational Chemistry

Working Paper

Optimization of Protein-Ligand Electrostatic Interactions Using an Alchemical Free-Energy Method

Alexander Wade, David Huggins

Version 1 posted 09 July 2019

483

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Theoretical and Computational Chemistry

Working Paper

Hidden Bias in the DUD-E Dataset Leads to Misleading Performance of Deep Learning in Structure-Based Virtual Screening

Lieyang Chen, Anthony Cruz, Steven Ramsey, Callum J. Dickson, José S. Duca, Viktor Hornak, David R. Koes, Tom Kurtzman

Version 1 posted 25 March 2019

1,356

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2

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Theoretical and Computational Chemistry

Working Paper

The maximal and current accuracy of rigorous protein-ligand binding free energy calculations

Gregory A Ross, Chao Lu, Guido Scarabelli, Steven K. Albanese, Evelyne Houang, Robert Abel, Edward D. Harder, Lingle Wang

Version 2 posted 13 October 2023

1,780

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Biological and Medicinal Chemistry

Working Paper

Computational Evaluation of the COVID-19 3c-like Protease Inhibition Mechanism, and Drug Repurposing Screening

Hao Liu, Tao Jiang, Wenlang Liu, Zheng Zheng

Version 1 posted 10 April 2020

1,017

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1

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Theoretical and Computational Chemistry

Working Paper

Retrosynthetic Accessibility Score (RAscore) - Rapid Machine Learned Synthesizability Classification from AI Driven Retrosynthetic Planning

Amol Thakkar, Veronika Chadimova, Esben Jannik Bjerrum, Ola Engkvist, Jean-Louis Reymond

Version 1 posted 30 September 2020

832

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2

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Biological and Medicinal Chemistry

Working Paper

Impact of Conformations and Size on the Antileishmanial Activity of New Quinazoline Derivatives

Cesar Mendoza-Martinez, Alejandro Rodriguez-Lezama, Norma Galindo-Sevilla, Fernando Cortés-Guzmán, Jessica Hernandez-Pineda, Abril Nieto-Lara, Francisco Hernandez-Luis

Version 1 posted 03 August 2020

326

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Theoretical and Computational Chemistry

Working Paper

Allosteric Regulation of SARS-CoV-2 Protease: Towards Informed Structure-Based Drug Discovery

Khaled Abdel-Maksoud, Mohamed Ali al-Badri, Christian Lorenz, Jonathan W. Essex

Version 2 posted 21 September 2020

1,189

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14 results in computer aided drug design in Keywords: computer aided drug design

Investigating the Mechanism of Kainate Receptor and Identifying its Inhibitors Using In-Silico Techniques

Computational design of drugs for Epilepsy using a novel guided evolutionary algorithm for enhanced Blood Brain Barrier permeability

Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules

Optimization of Protein-Ligand Electrostatic Interactions Using an Alchemical Free-Energy Method

Hidden Bias in the DUD-E Dataset Leads to Misleading Performance of Deep Learning in Structure-Based Virtual Screening

The maximal and current accuracy of rigorous protein-ligand binding free energy calculations

Computational Evaluation of the COVID-19 3c-like Protease Inhibition Mechanism, and Drug Repurposing Screening

Retrosynthetic Accessibility Score (RAscore) - Rapid Machine Learned Synthesizability Classification from AI Driven Retrosynthetic Planning

Impact of Conformations and Size on the Antileishmanial Activity of New Quinazoline Derivatives

Allosteric Regulation of SARS-CoV-2 Protease: Towards Informed Structure-Based Drug Discovery

14 results in Keywords: computer aided drug design