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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

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

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

2,127

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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

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

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

213

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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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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

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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14 results in Computer Aided Drug Design in Keywords: Computer Aided Drug Design

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

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

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

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

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

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

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

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

14 results in Keywords: Computer Aided Drug Design