Volume 33, Issue 1

Search all Journal of Computer-Aided Molecular Design articles

January 2019

Special Issue: The 3rd Grand Challenge of the Drug Discovery Data Resource (D3RGC3)

Issue Editors:

Rommie E Amaro,
Michael K Gilson

10 articles in this issue

D3R Grand Challenge 3: blind prediction of protein–ligand poses and affinity rankings
Zied Gaieb
Conor D. Parks
Michael K. Gilson
OriginalPaper 10 January 2019 Pages: 1 - 18
Convolutional neural network scoring and minimization in the D3R 2017 community challenge
Jocelyn Sunseri
Jonathan E. King
David Ryan Koes
OriginalPaper 10 July 2018 Pages: 19 - 34
Hybrid receptor structure/ligand-based docking and activity prediction in ICM: development and evaluation in D3R Grand Challenge 3
Polo C.-H. Lam
Ruben Abagyan
Maxim Totrov
OriginalPaper 09 August 2018 Pages: 35 - 46
Shape similarity guided pose prediction: lessons from D3R Grand Challenge 3
Ashutosh Kumar
Kam Y. J. Zhang
OriginalPaper 06 August 2018 Pages: 47 - 59
Alchemical Grid Dock (AlGDock) calculations in the D3R Grand Challenge 3
Bing Xie
David D. L. Minh
OriginalPaper 06 August 2018 Pages: 61 - 69
Mathematical deep learning for pose and binding affinity prediction and ranking in D3R Grand Challenges
Duc Duy Nguyen
Zixuan Cang
Guo-Wei Wei
OriginalPaper 16 August 2018 Pages: 71 - 82
Protein–ligand pose and affinity prediction: Lessons from D3R Grand Challenge 3
Panagiotis I. Koukos
Li C. Xue
Alexandre M. J. J. Bonvin
OriginalPaper Open access 20 August 2018 Pages: 83 - 91
Blinded evaluation of cathepsin S inhibitors from the D3RGC3 dataset using molecular docking and free energy calculations
Ludovic Chaput
Edithe Selwa
Bogdan I. Iorga
OriginalPaper 11 September 2018 Pages: 93 - 103
Calculate protein–ligand binding affinities with the extended linear interaction energy method: application on the Cathepsin S set in the D3R Grand Challenge 3
Xibing He
Viet H. Man
Junmei Wang
OriginalPaper 14 September 2018 Pages: 105 - 117
Monte Carlo on the manifold and MD refinement for binding pose prediction of protein–ligand complexes: 2017 D3R Grand Challenge
Mikhail Ignatov
Cong Liu
Dima Kozakov
OriginalPaper 12 November 2018 Pages: 119 - 127

Volume 33, Issue 1

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