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1 . Academic Journal
Shape-Based Virtual Screening of a Billion-Compound Library Identifies Mycobacterial Lipoamide Dehydrogenase Inhibitors
저자
by
Mayako Michino
;
Alexandre Beautrait
;
Nicholas A. Boyles
;
Aparna Nadupalli
;
Alexey Dementiev
, et al.
소스
ACS Bio & Med Chem Au, Vol 3, Iss 6, Pp 507-515 (2023)
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7 .
Enhancing Hit Discovery in Virtual Screening through Absolute Protein–Ligand Binding Free-Energy Calculations
저자
by
Wei Chen
;
Di Cui
;
Steven V. Jerome
;
Mayako Michino
;
Eelke B. Lenselink
, et al.
소스
Journal of Chemical Information and Modeling
. 63:3171-3185
Web of Science
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7 .
Epik: pKa and Protonation State Prediction through Machine Learning
저자
by
Ryne C. Johnston
;
Kun Yao
;
Zachary Kaplan
;
Monica Chelliah
;
Karl Leswing
, et al.
소스
Journal of Chemical Theory and Computation
. 19:2380-2388
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7 .
Enhancing hit discovery in virtual screening through accurate calculation of absolute protein-ligand binding free energies
저자
by
Wei Chen
;
Di Cui
;
Steven V. Jerome
;
Mayako Michino
;
Eelke B. Lenselink
, et al.
소스
Open Access (OpenAIRE)
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7 .
Efficient Exploration of Chemical Space with Docking and Deep Learning
저자
by
Steven V. Jerome
;
Robert Abel
;
Matthew P. Repasky
;
Kun Yao
;
Brian K. Shoichet
, et al.
소스
Journal of Chemical Theory and Computation
. 17:7106-7119
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7 .
Benchmarking Refined and Unrefined AlphaFold2 Structures for Hit Discovery
저자
by
Yuqi Zhang
;
Marton Vass
;
Da Shi
;
Esam Abualrous
;
Jennifer M. Chambers
, et al.
소스
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7 .
Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein–Ligand Binding
저자
by
Kenneth W. Borrelli
;
Matthew J Grisewood
;
Phani Ghanakota
;
Richard A. Friesner
;
Edward B. Miller
, et al.
소스
Journal of Chemical Theory and Computation
. 17:2630-2639
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7 .
Impact of Different Automated Binding Pose Generation Approaches on Relative Binding Free Energy Simulations
저자
by
Steven V. Jerome
;
Gerhard Hessler
;
Hans Matter
;
Daniel Cappel
.
소스
Journal of Chemical Information and Modeling
. 60:1432-1444
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6 .
Localized orbital corrections for density functional calculations on transition metal containing systems
저자
by
Steven V. Jerome
;
Richard A. Friesner
.
소스
Coordination Chemistry Reviews
. 344:205-213
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4 .
Successful application of the DBLOC method to the hydroxylation of camphor by cytochrome p450
저자
by
Steven V. Jerome
;
Thomas F. Hughes
;
Richard A. Friesner
.
소스
Protein Science
. 25:277-285
Open Access (OpenAIRE)
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