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Journal Articles
- 2023
[j9]Miles McGibbon
, Steven R. Shave, Jie Dong, Yumiao Gao, Douglas R. Houston, Jiancong Xie, Yuedong Yang, Philippe Schwaller, Vincent Blay:
From intuition to AI: evolution of small molecule representations in drug discovery. Briefings Bioinform. 25(1) (2023)- [j8]Steven R. Shave, John C. Dawson, Abdullah M. Athar, Cuong Q. Nguyen, Richard Kasprowicz, Neil O. Carragher:
Phenonaut: multiomics data integration for phenotypic space exploration. Bioinform. 39(4) (2023) - [j7]Yan-Kai Chen, Douglas R. Houston, Manfred Auer, Steven R. Shave:
OpenFEPOPS: A Python implementation of the FEPOPS molecular similarity technique. J. Open Source Softw. 8(92): 5763 (2023) - 2022
- [j6]Steven R. Shave, Nhan T. Pham, Manfred Auer:
CLAffinity: A Software Tool for Identification of Optimum Ligand Affinity for Competition-Based Primary Screens. J. Chem. Inf. Model. 62(10): 2264-2268 (2022) - 2021
- [j5]Steven R. Shave, Yan-Kai Chen, Nhan T. Pham, Manfred Auer:
PyBindingCurve, Simulation, and Curve Fitting to Complex Binding Systems at Equilibrium. J. Chem. Inf. Model. 61(6): 2911-2915 (2021) - 2013
- [j4]Steven R. Shave, Manfred Auer:
CSBB-ConeExclusion, Adapting Structure Based Solution Virtual Screening to Libraries on Solid Support. J. Chem. Inf. Model. 53(12): 3156-3162 (2013) - 2012
- [j3]Chian Teo, Steven R. Shave, Adam Leow Thean Chor, Abu Salleh, Mohd Basyaruddin Abdul Rahman, Malcolm D. Walkinshaw, Bimo Ario Tejo:
Discovery of a new class of inhibitors for the protein arginine deiminase type 4 (PAD4) by structure-based virtual screening. BMC Bioinform. 13(S-17): S4 (2012) - 2011
- [j2]Kun-Yi Hsin, Hugh P. Morgan, Steven R. Shave, Andrew C. Hinton, Paul Taylor, Malcolm D. Walkinshaw:
EDULISS: a small-molecule database with data-mining and pharmacophore searching capabilities. Nucleic Acids Res. 39(Database-Issue): 1042-1048 (2011) - 2008
- [j1]Steven R. Shave, Paul Taylor, Malcolm D. Walkinshaw, Lorna Smith, Judy Hardy, Arthur S. Trew:
Ligand discovery on massively parallel systems. IBM J. Res. Dev. 52(1-2): 57-68 (2008)
Informal and Other Publications
- 2024
- [i1]Steven R. Shave, Richard Kasprowicz, Abdullah M. Athar, Denise Vlachou, Neil O. Carragher, Cuong Q. Nguyen:
Leak Proof CMap; a framework for training and evaluation of cell line agnostic L1000 similarity methods. CoRR abs/2404.18960 (2024)
Coauthor Index
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