Volume 34, Issue 2

Search all Journal of Computer-Aided Molecular Design articles

February 2020

Special Issue: Drug Design Data Resource: Grand Challenge 4 – Part II

Issue Editor:

Michael K. Gilson

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9 articles in this issue

Drug Design Data Resource, Grand Challenge 4, second of two issues
Michael K. Gilson
Rommie E. Amaro
Editorial 03 February 2020 Pages: 97 - 97
D3R grand challenge 4: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies
Conor D. Parks
Zied Gaieb
Michael K. Gilson
OriginalPaper 23 January 2020 Pages: 99 - 119
The role of human in the loop: lessons from D3R challenge 4
Oleg V. Stroganov
Fedor N. Novikov
Ghermes G. Chilov
OriginalPaper 21 January 2020 Pages: 121 - 130
MathDL: mathematical deep learning for D3R Grand Challenge 4
Duc Duy Nguyen
Kaifu Gao
Guo-Wei Wei
OriginalPaper 16 November 2019 Pages: 131 - 147
Coupling enhanced sampling of the apo-receptor with template-based ligand conformers selection: performance in pose prediction in the D3R Grand Challenge 4
Andrea Basciu
Panagiotis I. Koukos
Attilio V. Vargiu
OriginalPaper 13 November 2019 Pages: 149 - 162
D3R Grand Challenge 4: ligand similarity and MM-GBSA-based pose prediction and affinity ranking for BACE-1 inhibitors
Sukanya Sasmal
Léa El Khoury
David L. Mobley
OriginalPaper 28 November 2019 Pages: 163 - 177
Sampling and refinement protocols for template-based macrocycle docking: 2018 D3R Grand Challenge 4
Sergei Kotelnikov
Andrey Alekseenko
Dima Kozakov
OriginalPaper 26 December 2019 Pages: 179 - 189
Docking rigid macrocycles using Convex-PL, AutoDock Vina, and RDKit in the D3R Grand Challenge 4
Maria Kadukova
Vladimir Chupin
Sergei Grudinin
OriginalPaper 29 November 2019 Pages: 191 - 200
Deep neural network affinity model for BACE inhibitors in D3R Grand Challenge 4
Bo Wang
Ho-Leung Ng
OriginalPaper 08 January 2020 Pages: 201 - 217

Volume 34, Issue 2

Drug Design Data Resource, Grand Challenge 4, second of two issues

D3R grand challenge 4: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies

The role of human in the loop: lessons from D3R challenge 4

MathDL: mathematical deep learning for D3R Grand Challenge 4

Coupling enhanced sampling of the apo-receptor with template-based ligand conformers selection: performance in pose prediction in the D3R Grand Challenge 4

D3R Grand Challenge 4: ligand similarity and MM-GBSA-based pose prediction and affinity ranking for BACE-1 inhibitors

Sampling and refinement protocols for template-based macrocycle docking: 2018 D3R Grand Challenge 4

Docking rigid macrocycles using Convex-PL, AutoDock Vina, and RDKit in the D3R Grand Challenge 4

Deep neural network affinity model for BACE inhibitors in D3R Grand Challenge 4

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