Volume 33, Issue 3 | Journal of Computer-Aided Molecular Design

Journal of Computer-Aided Molecular Design

Incorporating Perspectives in Drug Discovery and Design

Publishing model:: Hybrid

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Volume 33, Issue 3

March 2019

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6 articles in this issue

Water molecules in protein–ligand interfaces. Evaluation of software tools and SAR comparison
Eva Nittinger
Paul Gibbons
Vickie Tsui
OriginalPaper 12 February 2019 Pages: 307 - 330
Multi-task generative topographic mapping in virtual screening
Arkadii Lin
Dragos Horvath
Alexandre Varnek
OriginalPaper 09 February 2019 Pages: 331 - 343
Uncovering abnormal changes in logP after fluorination using molecular dynamics simulations
Kai Liu
Hironori Kokubo
OriginalPaper 02 January 2019 Pages: 345 - 356
Discovery and evaluation of novel Mycobacterium tuberculosis ketol-acid reductoisomerase inhibitors as therapeutic drug leads
Vagolu Siva Krishna
Shan Zheng
Dharmarajan Sriram
OriginalPaper 21 January 2019 Pages: 357 - 366
Predicting protein–ligand binding modes for CELPP and GC3: workflows and insight
Xianjin Xu
Zhiwei Ma
Xiaoqin Zou
OriginalPaper 28 January 2019 Pages: 367 - 374
Optimisation of human V_H domain antibodies specific to Mycobacterium tuberculosis heat shock protein (HSP16.3)
Jia Xin Soong
Soo Khim Chan
Yee Siew Choong
OriginalPaper 28 January 2019 Pages: 375 - 385