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Works matching IS 0920654X AND DT 2021 AND VI 35 AND IP 11

Results: 4

1

Automated high throughput pK<sub>a</sub> and distribution coefficient measurements of pharmaceutical compounds for the SAMPL8 blind prediction challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 11, p. 1141, doi. 10.1007/s10822-021-00427-0

By:

Bahr, Matthew N.;
Nandkeolyar, Aakankschit;
Kenna, John K.;
Nevins, Neysa;
Da Vià, Luigi;
Işık, Mehtap;
Chodera, John D.;
Mobley, David L.

Publication type:

Article

2

Imputation of sensory properties using deep learning.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 11, p. 1125, doi. 10.1007/s10822-021-00424-3

By:

Mahmoud, Samar;
Irwin, Benedict;
Chekmarev, Dmitriy;
Vyas, Shyam;
Kattas, Jeff;
Whitehead, Thomas;
Mansley, Tamsin;
Bikker, Jack;
Conduit, Gareth;
Segall, Matthew

Publication type:

Article

3

Using diverse potentials and scoring functions for the development of improved machine-learned models for protein–ligand affinity and docking pose prediction.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 11, p. 1095, doi. 10.1007/s10822-021-00423-4

By:

Demerdash, Omar N. A.

Publication type:

Article

4

Encoding mu-opioid receptor biased agonism with interaction fingerprints.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 11, p. 1081, doi. 10.1007/s10822-021-00422-5

By:

Hernández-Alvarado, R. Bruno;
Madariaga-Mazón, Abraham;
Cosme-Vela, Fernando;
Marmolejo-Valencia, Andrés F.;
Nefzi, Adel;
Martinez-Mayorga, Karina

Publication type:

Article