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Works matching IS 0920654X AND DT 2023 AND VI 37 AND IP 8

Results: 4

1

COSMO-RS blind prediction of distribution coefficients and aqueous pKa values from the SAMPL8 challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 8, p. 395, doi. 10.1007/s10822-023-00514-4

By:

Diedenhofen, Michael;
Eckert, Frank;
Terzi, Selman

Publication type:

Article

2

Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES.

Published in:

Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 8, p. 373, doi. 10.1007/s10822-023-00512-6

By:

Bjerrum, Esben Jannik;
Margreitter, Christian;
Blaschke, Thomas;
Kolarova, Simona;
de Castro, Raquel López-Ríos

Publication type:

Article

3

OFraMP: a fragment-based tool to facilitate the parametrization of large molecules.

Published in:

Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 8, p. 357, doi. 10.1007/s10822-023-00511-7

By:

Stroet, Martin;
Caron, Bertrand;
Engler, Martin S.;
van der Woning, Jimi;
Kauffmann, Aude;
van Dijk, Marc;
El-Kebir, Mohammed;
Visscher, Koen M.;
Holownia, Josef;
Macfarlane, Callum;
Bennion, Brian J.;
Gelpi-Dominguez, Svetlana;
Lightstone, Felice C.;
van der Storm, Tijs;
Geerke, Daan P.;
Mark, Alan E.;
Klau, Gunnar W.

Publication type:

Article

4

Integrated data-driven and experimental approaches to accelerate lead optimization targeting SARS-CoV-2 main protease.

Published in:

Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 8, p. 339, doi. 10.1007/s10822-023-00509-1

By:

Varikoti, Rohith Anand;
Schultz, Katherine J.;
Kombala, Chathuri J.;
Kruel, Agustin;
Brandvold, Kristoffer R.;
Zhou, Mowei;
Kumar, Neeraj

Publication type:

Article