Works matching IS 0920654X AND DT 2020 AND VI 34 AND IP 10

Results: 7

Flexi-pharma: a molecule-ranking strategy for virtual screening using pharmacophores from ligand-free conformational ensembles.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 10, p. 1063, doi. 10.1007/s10822-020-00329-7

By:

Lans, Isaias;
Palacio-Rodríguez, Karen;
Cavasotto, Claudio N.;
Cossio, Pilar

Publication type:

Article

Distinct binding of cetirizine enantiomers to human serum albumin and the human histamine receptor H<sub>1</sub>.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 10, p. 1045, doi. 10.1007/s10822-020-00328-8

By:

Perona, Almudena;
Ros, M. Piedad;
Mills, Alberto;
Morreale, Antonio;
Gago, Federico

Publication type:

Article

Novel phosphatidylinositol 4-kinases III beta (PI4KIIIβ) inhibitors discovered by virtual screening using free energy models.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 10, p. 1091, doi. 10.1007/s10822-020-00327-9

By:

Colodette, Natalie M.;
Franco, Lucas S.;
Maia, Rodolfo C.;
Fokoue, Harold H.;
Sant'Anna, Carlos Mauricio R.;
Barreiro, Eliezer J.

Publication type:

Article

Benchmarking GPCR homology model template selection in combination with de novo loop generation.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 10, p. 1027, doi. 10.1007/s10822-020-00325-x

By:

Szwabowski, Gregory L.;
Castleman, Paige N.;
Sears, Chandler K.;
Wink, Lee H.;
Cole, Judith A.;
Baker, Daniel L.;
Parrill, Abby L.

Publication type:

Article

An activity prediction model for steroidal and triterpenoidal inhibitors of Acetylcholinesterase enzyme.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 10, p. 1079, doi. 10.1007/s10822-020-00324-y

By:

Borioni, José L.;
Cavallaro, Valeria;
Pierini, Adriana B.;
Murray, Ana P.;
Peñéñory, Alicia B.;
Puiatti, Marcelo;
García, Manuela E.

Publication type:

Article

Meta-iPVP: a sequence-based meta-predictor for improving the prediction of phage virion proteins using effective feature representation.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 10, p. 1105, doi. 10.1007/s10822-020-00323-z

By:

Charoenkwan, Phasit;
Nantasenamat, Chanin;
Hasan, Md. Mehedi;
Shoombuatong, Watshara

Publication type:

Article

Interpretation of machine learning models using shapley values: application to compound potency and multi-target activity predictions.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 10, p. 1013, doi. 10.1007/s10822-020-00314-0

By:

Rodríguez-Pérez, Raquel;
Bajorath, Jürgen

Publication type:

Article