Works matching IS 0920654X AND DT 2020 AND VI 34 AND IP 4

Results: 11

Assessing the accuracy of octanol–water partition coefficient predictions in the SAMPL6 Part II log P Challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 4, p. 335, doi. 10.1007/s10822-020-00295-0

By:

Işık, Mehtap;
Bergazin, Teresa Danielle;
Fox, Thomas;
Rizzi, Andrea;
Chodera, John D.;
Mobley, David L.

Publication type:

Article

A blind SAMPL6 challenge: insight into the octanol-water partition coefficients of drug-like molecules via a DFT approach.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 4, p. 463, doi. 10.1007/s10822-020-00284-3

By:

Arslan, Evrim;
Findik, Basak K.;
Aviyente, Viktorya

Publication type:

Article

The SAMPL6 challenge on predicting octanol–water partition coefficients from EC-RISM theory.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 4, p. 453, doi. 10.1007/s10822-020-00283-4

By:

Tielker, Nicolas;
Tomazic, Daniel;
Eberlein, Lukas;
Güssregen, Stefan;
Kast, Stefan M.

Publication type:

Article

Predicting partition coefficients of drug-like molecules in the SAMPL6 challenge with Drude polarizable force fields.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 4, p. 421, doi. 10.1007/s10822-020-00282-5

By:

Ding, Ye;
Xu, You;
Qian, Cheng;
Chen, Jinfeng;
Zhu, Jian;
Huang, Houhou;
Shi, Yi;
Huang, Jing

Publication type:

Article

SAMPL6 Octanol–water partition coefficients from alchemical free energy calculations with MBIS atomic charges.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 4, p. 327, doi. 10.1007/s10822-020-00281-6

By:

Riquelme, Maximiliano;
Vöhringer-Martinez, Esteban

Publication type:

Article

Octanol–water partition coefficient measurements for the SAMPL6 blind prediction challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 4, p. 405, doi. 10.1007/s10822-019-00271-3

By:

Işık, Mehtap;
Levorse, Dorothy;
Mobley, David L.;
Rhodes, Timothy;
Chodera, John D.

Publication type:

Article

Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 4, p. 443, doi. 10.1007/s10822-019-00262-4

By:

Zamora, William J.;
Pinheiro, Silvana;
German, Kilian;
Ràfols, Clara;
Curutchet, Carles;
Luque, F. Javier

Publication type:

Article

COSMO-RS based predictions for the SAMPL6 logP challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 4, p. 385, doi. 10.1007/s10822-019-00259-z

By:

Loschen, Christoph;
Reinisch, Jens;
Klamt, Andreas

Publication type:

Article

Non-zero Lennard-Jones parameters for the Toukan–Rahman water model: more accurate calculations of the solvation free energy of organic substances.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 4, p. 437, doi. 10.1007/s10822-019-00256-2

By:

Nikitin, Alexei

Publication type:

Article

Use of molecular dynamics fingerprints (MDFPs) in SAMPL6 octanol–water log P blind challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 4, p. 393, doi. 10.1007/s10822-019-00252-6

By:

Wang, Shuzhe;
Riniker, Sereina

Publication type:

Article

SAMPL6 blind predictions of water-octanol partition coefficients using nonequilibrium alchemical approaches.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 4, p. 371, doi. 10.1007/s10822-019-00233-9

By:

Procacci, Piero;
Guarnieri, Guido

Publication type:

Article