Works matching IS 0920654X AND DT 2023 AND VI 37 AND IP 12

Results: 14

Correction to: Computational workflow for discovering small molecular binders for shallow binding sites by integrating molecular dynamics simulation, pharmacophore modeling, and machine learning: STAT3 as case study.

Published in:

2023

By:

Jaradat, Nour Jamal;
Hatmal, Mamon;
Alqudah, Dana;
Taha, Mutasem Omar

Publication type:

Correction Notice

Artificial intelligence for prediction of biological activities and generation of molecular hits using stereochemical information.

Published in:

Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 12, p. 791, doi. 10.1007/s10822-023-00539-9

By:

Pereira, Tiago O.;
Abbasi, Maryam;
Oliveira, Rita I.;
Guedes, Romina A.;
Salvador, Jorge A. R.;
Arrais, Joel P.

Publication type:

Article

Predicting absolute aqueous solubility by applying a machine learning model for an artificially liquid-state as proxy for the solid-state.

Published in:

Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 12, p. 765, doi. 10.1007/s10822-023-00538-w

By:

Gheta, Sadra Kashef Ol;
Bonin, Anne;
Gerlach, Thomas;
Göller, Andreas H.

Publication type:

Article

The in silico identification of novel broad-spectrum antidotes for poisoning by organophosphate anticholinesterases.

Published in:

Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 12, p. 755, doi. 10.1007/s10822-023-00537-x

By:

Habiballah, Sohaib;
Chambers, Janice;
Meek, Edward;
Reisfeld, Brad

Publication type:

Article

MASSA Algorithm: an automated rational sampling of training and test subsets for QSAR modeling.

Published in:

Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 12, p. 735, doi. 10.1007/s10822-023-00536-y

By:

Veríssimo, Gabriel Corrêa;
Pantaleão, Simone Queiroz;
Fernandes, Philipe de Olveira;
Gertrudes, Jadson Castro;
Kronenberger, Thales;
Honorio, Kathia Maria;
Maltarollo, Vinícius Gonçalves

Publication type:

Article

Mur ligase F as a new target for the flavonoids quercitrin, myricetin, and (–)-epicatechin.

Published in:

Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 12, p. 721, doi. 10.1007/s10822-023-00535-z

By:

Rambaher, Martina Hrast;
Zdovc, Irena;
Glavač, Nina Kočevar;
Gobec, Stanislav;
Frlan, Rok

Publication type:

Article

Cooperative and structural relationships of the trimeric Spike with infectivity and antibody escape of the strains Delta (B.1.617.2) and Omicron (BA.2, BA.5, and BQ.1).

Published in:

Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 12, p. 585, doi. 10.1007/s10822-023-00534-0

By:

de Souza, Anacleto Silva;
de Souza, Robson Francisco;
Guzzo, Cristiane Rodrigues

Publication type:

Article

TeM-DTBA: time-efficient drug target binding affinity prediction using multiple modalities with Lasso feature selection.

Published in:

Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 12, p. 573, doi. 10.1007/s10822-023-00533-1

By:

Liyaqat, Tanya;
Ahmad, Tanvir;
Saxena, Chandni

Publication type:

Article

Improving the accuracy of the FMO binding affinity prediction of ligand-receptor complexes containing metals.

Published in:

Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 12, p. 707, doi. 10.1007/s10822-023-00532-2

By:

Paciotti, R.;
Marrone, A.;
Coletti, C.;
Re, N.

Publication type:

Article

Correction to: Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory.

Published in:

2023

By:

Stylianakis, Ioannis;
Zervos, Nikolaos;
Lii, Jenn-Huei;
Pantazis, Dimitrios A.;
Kolocouris, Antonios

Publication type:

Correction Notice

Discovery of novel and potent InhA direct inhibitors by ensemble docking-based virtual screening and biological assays.

Published in:

Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 12, p. 695, doi. 10.1007/s10822-023-00530-4

By:

Zhang, Qianqian;
Han, Jianting;
Zhu, Yongchang;
Yu, Fansen;
Hu, Xiaopeng;
Tong, Henry H. Y.;
Liu, Huanxiang

Publication type:

Article

Exploring DrugCentral: from molecular structures to clinical effects.

Published in:

Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 12, p. 681, doi. 10.1007/s10822-023-00529-x

By:

Halip, Liliana;
Avram, Sorin;
Curpan, Ramona;
Borota, Ana;
Bora, Alina;
Bologa, Cristian;
Oprea, Tudor I.

Publication type:

Article

Computational workflow for discovering small molecular binders for shallow binding sites by integrating molecular dynamics simulation, pharmacophore modeling, and machine learning: STAT3 as case study.

Published in:

Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 12, p. 659, doi. 10.1007/s10822-023-00528-y

By:

Jaradat, Nour Jamal;
Hatmal, Mamon;
Alqudah, Dana;
Taha, Mutasem Omar

Publication type:

Article

Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory.

Published in:

Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 12, p. 607, doi. 10.1007/s10822-023-00513-5

By:

Stylianakis, Ioannis;
Zervos, Nikolaos;
Lii, Jenn-Huei;
Pantazis, Dimitrios A.;
Kolocouris, Antonios

Publication type:

Article