Works matching IS 0920654X AND DT 2021 AND VI 35 AND IP 7

Results: 7

Precise force-field-based calculations of octanol-water partition coefficients for the SAMPL7 molecules.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 7, p. 853, doi. 10.1007/s10822-021-00407-4

By:

Fan, Shujie;
Nedev, Hristo;
Vijayan, Ranjit;
Iorga, Bogdan I.;
Beckstein, Oliver

Publication type:

Article

SAMPL7 blind challenge: quantum–mechanical prediction of partition coefficients and acid dissociation constants for small drug-like molecules.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 7, p. 841, doi. 10.1007/s10822-021-00402-9

By:

Fındık, Basak Koca;
Haslak, Zeynep Pinar;
Arslan, Evrim;
Aviyente, Viktorya

Publication type:

Article

Energy-entropy prediction of octanol–water logP of SAMPL7 N-acyl sulfonamide bioisosters.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 7, p. 831, doi. 10.1007/s10822-021-00401-w

By:

Falcioni, Fabio;
Kalayan, Jas;
Henchman, Richard H.

Publication type:

Article

Predicting partition coefficients for the SAMPL7 physical property challenge using the ClassicalGSG method.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 7, p. 819, doi. 10.1007/s10822-021-00400-x

By:

Donyapour, Nazanin;
Dickson, Alex

Publication type:

Article

Evaluation of log P, pKa, and log D predictions from the SAMPL7 blind challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 7, p. 771, doi. 10.1007/s10822-021-00397-3

By:

Bergazin, Teresa Danielle;
Tielker, Nicolas;
Zhang, Yingying;
Mao, Junjun;
Gunner, M. R.;
Francisco, Karol;
Ballatore, Carlo;
Kast, Stefan M.;
Mobley, David L.

Publication type:

Article

COSMO-RS predictions of logP in the SAMPL7 blind challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 7, p. 813, doi. 10.1007/s10822-021-00395-5

By:

Warnau, Judith;
Wichmann, Karin;
Reinisch, Jens

Publication type:

Article

Prediction of n-octanol/water partition coefficients and acidity constants (pKa) in the SAMPL7 blind challenge with the IEFPCM-MST model.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 7, p. 803, doi. 10.1007/s10822-021-00394-6

By:

Viayna, Antonio;
Pinheiro, Silvana;
Curutchet, Carles;
Luque, F. Javier;
Zamora, William J.

Publication type:

Article