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10 results in Keywords: computer aided drug design

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

1,138

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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

1,325

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Citations

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

472

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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

308

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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

960

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Citations

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

805

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Citations

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

1,474

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Theoretical and Computational Chemistry

Working Paper

Implementing Protein-Polarized Ligand Charges into Relative Protein Ligand Binding Affinities Calculations

Suliman Adam, Itamar Kass, Dana Krepel Zussman, Gal Masarati, Dorit Shemesh, Avital Sharir-Ivry

Version 2 posted 07 December 2023

163

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Theoretical and Computational Chemistry

Working Paper

DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural Networks

Rishal Aggarwal, Akash Gupta, Vineeth Chelur, C. V. Jawahar, U. Deva Priyakumar

Version 2 posted 15 July 2021

2,017

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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

1,367

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

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

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

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

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

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

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

Implementing Protein-Polarized Ligand Charges into Relative Protein Ligand Binding Affinities Calculations

DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural Networks

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

10 results in Keywords: computer aided drug design