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Works matching IS 0920654X AND DT 2022 AND VI 36 AND IP 6

Results: 5

1

Deciphering the conformational transitions of LIMK2 active and inactive states to ponder specific druggable states through microsecond scale molecular dynamics simulation.

Published in:

Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 6, p. 459, doi. 10.1007/s10822-022-00459-0

By:

Nagarajan, Hemavathy;
Samdani, Ansar;
Umashankar, Vetrivel;
Jeyakanthan, Jeyaraman

Publication type:

Article

2

Multi-task convolutional neural networks for predicting in vitro clearance endpoints from molecular images.

Published in:

Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 6, p. 443, doi. 10.1007/s10822-022-00458-1

By:

Martínez Mora, Andrés;
Subramanian, Vigneshwari;
Miljković, Filip

Publication type:

Article

3

Consensus scoring evaluated using the GPCR-Bench dataset: Reconsidering the role of MM/GBSA.

Published in:

Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 6, p. 427, doi. 10.1007/s10822-022-00456-3

By:

Yau, Mei Qian;
Loo, Jason S. E.

Publication type:

Article

4

RDPSOVina: the random drift particle swarm optimization for protein–ligand docking.

Published in:

Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 6, p. 415, doi. 10.1007/s10822-022-00455-4

By:

Li, Jinxing;
Li, Chao;
Sun, Jun;
Palade, Vasile

Publication type:

Article

5

Is there a common allosteric binding site for G-protein coupled receptors?

Published in:

Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 6, p. 405, doi. 10.1007/s10822-022-00454-5

By:

Malik, Faisal;
Li, Zhijun

Publication type:

Article