Works matching IS 0920654X AND DT 2019 AND VI 33 AND IP 1

Results: 10

D3R Grand Challenge 3: blind prediction of protein-ligand poses and affinity rankings.

Published in:

Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 1, p. 1, doi. 10.1007/s10822-018-0180-4

By:

Gaieb, Zied;
Parks, Conor D.;
Chiu, Michael;
Yang, Huanwang;
Shao, Chenghua;
Walters, W. Patrick;
Lambert, Millard H.;
Nevins, Neysa;
Bembenek, Scott D.;
Ameriks, Michael K.;
Mirzadegan, Tara;
Burley, Stephen K.;
Amaro, Rommie E.;
Gilson, Michael K.

Publication type:

Article

Monte Carlo on the manifold and MD refinement for binding pose prediction of protein-ligand complexes: 2017 D3R Grand Challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 1, p. 119, doi. 10.1007/s10822-018-0176-0

By:

Ignatov, Mikhail;
Liu, Cong;
Alekseenko, Andrey;
Sun, Zhuyezi;
Padhorny, Dzmitry;
Kotelnikov, Sergei;
Kazennov, Andrey;
Grebenkin, Ivan;
Kholodov, Yaroslav;
Kolosvari, Istvan;
Perez, Alberto;
Dill, Ken;
Kozakov, Dima

Publication type:

Article

Calculate protein-ligand binding affinities with the extended linear interaction energy method: application on the Cathepsin S set in the D3R Grand Challenge 3.

Published in:

Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 1, p. 105, doi. 10.1007/s10822-018-0162-6

By:

He, Xibing;
Man, Viet H.;
Ji, Beihong;
Xie, Xiang-Qun;
Wang, Junmei

Publication type:

Article

Blinded evaluation of cathepsin S inhibitors from the D3RGC3 dataset using molecular docking and free energy calculations.

Published in:

Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 1, p. 93, doi. 10.1007/s10822-018-0161-7

By:

Chaput, Ludovic;
Selwa, Edithe;
Elisée, Eddy;
Iorga, Bogdan I.

Publication type:

Article

Protein-ligand pose and affinity prediction: Lessons from D3R Grand Challenge 3.

Published in:

Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 1, p. 83, doi. 10.1007/s10822-018-0148-4

By:

Koukos, Panagiotis I.;
Xue, Li C.;
Bonvin, Alexandre M. J. J.

Publication type:

Article

Mathematical deep learning for pose and binding affinity prediction and ranking in D3R Grand Challenges.

Published in:

Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 1, p. 71, doi. 10.1007/s10822-018-0146-6

By:

Nguyen, Duc Duy;
Cang, Zixuan;
Wu, Kedi;
Wang, Menglun;
Cao, Yin;
Wei, Guo-Wei

Publication type:

Article

Alchemical Grid Dock (AlGDock) calculations in the D3R Grand Challenge 3.

Published in:

Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 1, p. 61, doi. 10.1007/s10822-018-0143-9

By:

Xie, Bing;
Minh, David D. L.

Publication type:

Article

Shape similarity guided pose prediction: lessons from D3R Grand Challenge 3.

Published in:

Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 1, p. 47, doi. 10.1007/s10822-018-0142-x

By:

Kumar, Ashutosh;
Zhang, Kam Y. J.

Publication type:

Article

Hybrid receptor structure/ligand-based docking and activity prediction in ICM: development and evaluation in D3R Grand Challenge 3.

Published in:

Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 1, p. 35, doi. 10.1007/s10822-018-0139-5

By:

Lam, Polo C.-H.;
Abagyan, Ruben;
Totrov, Maxim

Publication type:

Article

Convolutional neural network scoring and minimization in the D3R 2017 community challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 1, p. 19, doi. 10.1007/s10822-018-0133-y

By:

Sunseri, Jocelyn;
King, Jonathan E.;
Francoeur, Paul G.;
Koes, David Ryan

Publication type:

Article