Works matching IS 0920654X AND DT 2020 AND VI 34 AND IP 2

Results: 9

Drug Design Data Resource, Grand Challenge 4, second of two issues.

Published in:

2020

By:

Gilson, Michael K.;
Amaro, Rommie E.

Publication type:

Editorial

The role of human in the loop: lessons from D3R challenge 4.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 2, p. 121, doi. 10.1007/s10822-020-00291-4

By:

Stroganov, Oleg V.;
Novikov, Fedor N.;
Medvedev, Michael G.;
Dmitrienko, Artem O.;
Gerasimov, Igor;
Svitanko, Igor V.;
Chilov, Ghermes G.

Publication type:

Article

D3R grand challenge 4: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 2, p. 99, doi. 10.1007/s10822-020-00289-y

By:

Parks, Conor D.;
Gaieb, Zied;
Chiu, Michael;
Yang, Huanwang;
Shao, Chenghua;
Walters, W. Patrick;
Jansen, Johanna M.;
McGaughey, Georgia;
Lewis, Richard A.;
Bembenek, Scott D.;
Ameriks, Michael K.;
Mirzadegan, Tara;
Burley, Stephen K.;
Amaro, Rommie E.;
Gilson, Michael K.

Publication type:

Article

Deep neural network affinity model for BACE inhibitors in D3R Grand Challenge 4.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 2, p. 201, doi. 10.1007/s10822-019-00275-z

By:

Wang, Bo;
Ng, Ho-Leung

Publication type:

Article

Docking rigid macrocycles using Convex-PL, AutoDock Vina, and RDKit in the D3R Grand Challenge 4.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 2, p. 191, doi. 10.1007/s10822-019-00263-3

By:

Kadukova, Maria;
Chupin, Vladimir;
Grudinin, Sergei

Publication type:

Article

Sampling and refinement protocols for template-based macrocycle docking: 2018 D3R Grand Challenge 4.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 2, p. 179, doi. 10.1007/s10822-019-00257-1

By:

Kotelnikov, Sergei;
Alekseenko, Andrey;
Liu, Cong;
Ignatov, Mikhail;
Padhorny, Dzmitry;
Brini, Emiliano;
Lukin, Mark;
Coutsias, Evangelos;
Dill, Ken A.;
Kozakov, Dima

Publication type:

Article

D3R Grand Challenge 4: ligand similarity and MM-GBSA-based pose prediction and affinity ranking for BACE-1 inhibitors.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 2, p. 163, doi. 10.1007/s10822-019-00249-1

By:

Sasmal, Sukanya;
El Khoury, Léa;
Mobley, David L.

Publication type:

Article

Coupling enhanced sampling of the apo-receptor with template-based ligand conformers selection: performance in pose prediction in the D3R Grand Challenge 4.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 2, p. 149, doi. 10.1007/s10822-019-00244-6

By:

Basciu, Andrea;
Koukos, Panagiotis I.;
Malloci, Giuliano;
Bonvin, Alexandre M. J. J.;
Vargiu, Attilio V.

Publication type:

Article

MathDL: mathematical deep learning for D3R Grand Challenge 4.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 2, p. 131, doi. 10.1007/s10822-019-00237-5

By:

Nguyen, Duc Duy;
Gao, Kaifu;
Wang, Menglun;
Wei, Guo-Wei

Publication type:

Article