Volume 33, Issue 12 | Journal of Computer-Aided Molecular Design

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Volume 33, Issue 12

December 2019

Special Issue: Drug Design Data Resource: Grand Challenge 4 - Part 1

Issue Editor:

Michael K. Gilson

9 articles in this issue

This issue: Drug Design Data Resource Grand Challenge 4, first of two issues
Michael K. Gilson
Editorial 02 December 2019 Pages: 1009 - 1009
Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4
Léa El Khoury
Diogo Santos-Martins
David L. Mobley
OriginalPaper 06 November 2019 Pages: 1011 - 1020
Blinded prediction of protein–ligand binding affinity using Amber thermodynamic integration for the 2018 D3R grand challenge 4
Junjie Zou
Chuan Tian
Carlos Simmerling
OriginalPaper 25 September 2019 Pages: 1021 - 1029
Performance evaluation of molecular docking and free energy calculations protocols using the D3R Grand Challenge 4 dataset
Eddy Elisée
Vytautas Gapsys
Bogdan I. Iorga
OriginalPaper 01 November 2019 Pages: 1031 - 1043
Improving ligand 3D shape similarity-based pose prediction with a continuum solvent model
Ashutosh Kumar
Kam Y. J. Zhang
OriginalPaper 28 August 2019 Pages: 1045 - 1055
Macrocycle modeling in ICM: benchmarking and evaluation in D3R Grand Challenge 4
Polo C.-H. Lam
Ruben Abagyan
Maxim Totrov
OriginalPaper 09 October 2019 Pages: 1057 - 1069
D3R Grand Challenge 4: prospective pose prediction of BACE1 ligands with AutoDock-GPU
Diogo Santos-Martins
Jerome Eberhardt
Stefano Forli
OriginalPaper 06 November 2019 Pages: 1071 - 1081
Predicting binding poses and affinity ranking in D3R Grand Challenge using PL-PatchSurfer2.0
Woong-Hee Shin
Daisuke Kihara
OriginalPaper 10 September 2019 Pages: 1083 - 1094
Exploring fragment-based target-specific ranking protocol with machine learning on cathepsin S
Yuwei Yang
Jianing Lu
Yingkai Zhang
OriginalPaper 15 November 2019 Pages: 1095 - 1105