E-LIB Suche - Ergebnisse für: Jain, Ajay N.

1

From UK-2A to florylpicoxamid: Active learning to identify ..:

Cleves, Ann E. ; Jain, Ajay N. ; Demeter, David A....
Journal of Computer-Aided Molecular Design. 38 (2024) 1 - p. , 2024

Link: https://doi.org/10.1007/..

2

Correction: Complex peptide macrocycle optimization: combin..:

Jain, Ajay N. ; Brueckner, Alexander C. ; Jorge, Christine...
Journal of Computer-Aided Molecular Design. 38 (2024) 1 - p. , 2024

Link: https://doi.org/10.1007/..

3

Unmasking the True Identity of Rapamycin's Minor Conformer:

Crull, Emily B. ; Jain, Ajay N. ; Hawkins, Paul C. D....
Journal of Natural Products. 86 (2023) 7 - p. 1862-1869 , 2023

Link: https://doi.org/10.1021/..

4

A Distributional Model of Bound Ligand Conformational Strai..:

Jain, Ajay N. ; Brueckner, Alexander C. ; Cleves, Ann E...
Journal of Medicinal Chemistry. 66 (2023) 3 - p. 1955-1971 , 2023

Link: https://doi.org/10.1021/..

5

Complex peptide macrocycle optimization: combining NMR rest..:

Jain, Ajay N. ; Brueckner, Alexander C. ; Jorge, Christine...
Journal of Computer-Aided Molecular Design. 37 (2023) 11 - p. 519-535 , 2023

Link: https://doi.org/10.1007/..

6

Solution cis-Proline Conformation of IPCs Inhibitor Aureoba..:

Gao, Qi ; Cleves, Ann E. ; Wang, Xiao...
Journal of Natural Products. 85 (2022) 6 - p. 1449-1458 , 2022

Link: https://doi.org/10.1021/..

7

Synergy and Complementarity between Focused Machine Learnin..:

Cleves, Ann E. ; Johnson, Stephen R. ; Jain, Ajay N.
Journal of Chemical Information and Modeling. 61 (2021) 12 - p. 5948-5966 , 2021

Link: https://doi.org/10.1021/..

8

Conformational Strain of Macrocyclic Peptides in Ligand–Rec..:

Brueckner, Alexander C. ; Deng, Qiaolin ; Cleves, Ann E....
Journal of Medicinal Chemistry. 64 (2021) 6 - p. 3282-3298 , 2021

Link: https://doi.org/10.1021/..

9

XGen: Real-Space Fitting of Complex Ligand Conformational E..:

Jain, Ajay N. ; Cleves, Ann E. ; Brueckner, Alexander C....
Journal of Medicinal Chemistry. 63 (2020) 18 - p. 10509-10528 , 2020

Link: https://doi.org/10.1021/..

10

Structure- and Ligand-Based Virtual Screening on DUD-E+: Pe..:

Cleves, Ann E. ; Jain, Ajay N.
Journal of Chemical Information and Modeling. 60 (2020) 9 - p. 4296-4310 , 2020

Link: https://doi.org/10.1021/..

11

Geometrically Diverse Lariat Peptide Scaffolds Reveal an Un..:

Kelly, Colin N. ; Townsend, Chad E. ; Jain, Ajay N....
Journal of the American Chemical Society. 143 (2020) 2 - p. 705-714 , 2020

Link: https://doi.org/10.1021/..

12

Complex macrocycle exploration: parallel, heuristic, and co..:

Jain, Ajay N. ; Cleves, Ann E. ; Gao, Qi...
Journal of Computer-Aided Molecular Design. 33 (2019) 6 - p. 531-558 , 2019

Link: https://doi.org/10.1007/..

13

Electrostatic-field and surface-shape similarity for virtua..:

Cleves, Ann E. ; Johnson, Stephen R. ; Jain, Ajay N.
Journal of Computer-Aided Molecular Design. 33 (2019) 10 - p. 865-886 , 2019

Link: https://doi.org/10.1007/..

14

Quantitative surface field analysis: learning causal models..:

Cleves, Ann E. ; Jain, Ajay N.
Journal of Computer-Aided Molecular Design. 32 (2018) 7 - p. 731-757 , 2018

Link: https://doi.org/10.1007/..

15

ForceGen 3D structure and conformer generation: from small ..:

Cleves, Ann E. ; Jain, Ajay N.
Journal of Computer-Aided Molecular Design. 31 (2017) 5 - p. 419-439 , 2017

Link: https://doi.org/10.1007/..