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Works matching IS 0920654X AND DT 2021 AND VI 35 AND IP 10

Results: 5

1

In silico identification of noncompetitive inhibitors targeting an uncharacterized allosteric site of falcipain-2.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 10, p. 1067, doi. 10.1007/s10822-021-00420-7

By:

Hernández González, Jorge Enrique;
Salas-Sarduy, Emir;
Hernández Alvarez, Lilian;
Barreto Gomes, Diego Enry;
Pascutti, Pedro Geraldo;
Oostenbrink, Chris;
Leite, Vitor B. P.

Publication type:

Article

2

On the NS-DSSB unidirectional estimates in the SAMPL6 SAMPLing challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 10, p. 1055, doi. 10.1007/s10822-021-00419-0

By:

Procacci, Piero;
Macchiagodena, Marina

Publication type:

Article

3

StackHCV: a web-based integrative machine-learning framework for large-scale identification of hepatitis C virus NS5B inhibitors.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 10, p. 1037, doi. 10.1007/s10822-021-00418-1

By:

Malik, Aijaz Ahmad;
Chotpatiwetchkul, Warot;
Phanus-umporn, Chuleeporn;
Nantasenamat, Chanin;
Charoenkwan, Phasit;
Shoombuatong, Watshara

Publication type:

Article

4

Ligand binding: evaluating the contribution of the water molecules network using the Fragment Molecular Orbital method.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 10, p. 1025, doi. 10.1007/s10822-021-00416-3

By:

Lukac, Iva;
Wyatt, Paul G.;
Gilbert, Ian H.;
Zuccotto, Fabio

Publication type:

Article

5

Predicting octanol/water partition coefficients using molecular simulation for the SAMPL7 challenge: comparing the use of neat and water saturated 1-octanol.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 10, p. 1009, doi. 10.1007/s10822-021-00415-4

By:

Sabatino, Spencer J.;
Paluch, Andrew S.

Publication type:

Article