E-LIB Suche - Ergebnisse für: Walters, W Patrick

1

Exploring the combinatorial explosion of amine–acid reactio..:

Zhang, Rui ; Mahjour, Babak ; Outlaw, Andrew...
Communications Chemistry. 7 (2024) 1 - p. , 2024

2

Thompson Sampling─An Efficient Method for Searching Ultrala..:

Klarich, Kathryn ; Goldman, Brian ; Kramer, Trevor..
Journal of Chemical Information and Modeling. 64 (2024) 4 - p. 1158-1171 , 2024

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

3

Corrigendum to "Optimizing active learning for free energy ..:

Thompson, James ; Walters, W Patrick ; Feng, Jianwen A...
Artificial Intelligence in the Life Sciences. 3 (2023) - p. 100074 , 2023

Link: https://doi.org/10.1016/..

4

Assessment of protein–ligand complexes in CASP15:

Robin, Xavier ; Studer, Gabriel ; Durairaj, Janani...
Proteins: Structure, Function, and Bioinformatics. 91 (2023) 12 - p. 1811-1821 , 2023

Link: https://doi.org/10.1002/..

5

Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Des..:

Taylor, Alexander M. ; Williams, Bret R. ; Giordanetto, Fabrizio...
Journal of Medicinal Chemistry. 66 (2023) 19 - p. 13384-13399 , 2023

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

6

Defining Levels of Automated Chemical Design:

Goldman, Brian ; Kearnes, Steven ; Kramer, Trevor..
Journal of Medicinal Chemistry. 65 (2022) 10 - p. 7073-7087 , 2022

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

7

Epilogue to the Gerald Maggiora Festschrift: a tribute to a..:

Shanmugasundaram, Veerabahu ; Bajorath, Jürgen ; Christoffersen, Ralph E....
Journal of Computer-Aided Molecular Design. 36 (2022) 9 - p. 623-638 , 2022

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

8

Optimizing active learning for free energy calculations:

Thompson, James ; Walters, W Patrick ; Feng, Jianwen A...
Artificial Intelligence in the Life Sciences. 2 (2022) - p. 100050 , 2022

Link: https://doi.org/10.1016/..

9

Reproducibility, reusability, and community efforts in arti..:

Bajorath, Jürgen ; Coley, Connor W. ; Landon, Melissa R...
Artificial Intelligence in the Life Sciences. 1 (2021) - p. 100002 , 2021

Link: https://doi.org/10.1016/..

10

New Trends in Virtual Screening:

Walters, W. Patrick ; Wang, Renxiao
Journal of Chemical Information and Modeling. 60 (2020) 9 - p. 4109-4111 , 2020

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

11

Applications of Deep Learning in Molecule Generation and Mo..:

Walters, W. Patrick ; Barzilay, Regina
Accounts of Chemical Research. 54 (2020) 2 - p. 263-270 , 2020

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

12

Code Sharing in the Open Science Era:

Walters, W. Patrick
Journal of Chemical Information and Modeling. 60 (2020) 10 - p. 4417-4420 , 2020

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

13

D3R grand challenge 4: blind prediction of protein–ligand p..:

Parks, Conor D. ; Gaieb, Zied ; Chiu, Michael...
Journal of Computer-Aided Molecular Design. 34 (2020) 2 - p. 99-119 , 2020

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

14

Artificial Intelligence in Drug Discovery: Into the Great W..:

Bajorath, Jürgen ; Kearnes, Steven ; Walters, W. Patrick...
Journal of Medicinal Chemistry. 63 (2020) 16 - p. 8651-8652 , 2020

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

15

Assessing the impact of generative AI on medicinal chemistr:

Walters, W. Patrick ; Murcko, Mark
Nature Biotechnology. 38 (2020) 2 - p. 143-145 , 2020

Link: https://doi.org/10.1038/..