Works in Journal of Computer-Aided Molecular Design, 2021, Vol 35, Issue 5

Results: 8

Development and interpretation of a QSAR model for in vitro breast cancer (MCF-7) cytotoxicity of 2-phenylacrylonitriles.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 5, p. 613, doi. 10.1007/s10822-021-00387-5

By:

Stanton, David T.;
Baker, Jennifer R.;
McCluskey, Adam;
Paula, Stefan

Publication type:

Article

Discovery of novel IDO1 inhibitors via structure-based virtual screening and biological assays.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 5, p. 679, doi. 10.1007/s10822-021-00386-6

By:

Ge, Huizhen;
Mao, Longfei;
Zhao, Jie;
Wang, Yuwei;
Shi, Danfeng;
Yang, Xing;
Wang, Xiaorui;
Liu, Huanxiang;
Yao, Xiaojun

Publication type:

Article

A replica exchange umbrella sampling (REUS) approach to predict host–guest binding free energies in SAMPL8 challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 5, p. 667, doi. 10.1007/s10822-021-00385-7

By:

Ghorbani, Mahdi;
Hudson, Phillip S.;
Jones, Michael R.;
Aviat, Félix;
Meana-Pañeda, Rubén;
Klauda, Jeffery B.;
Brooks, Bernard R.

Publication type:

Article

LINGO-DL: a text-based approach for molecular similarity searching.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 5, p. 657, doi. 10.1007/s10822-021-00383-9

By:

Abdo, Ammar;
Pupin, Maude

Publication type:

Article

Binding thermodynamics and interaction patterns of human purine nucleoside phosphorylase-inhibitor complexes from extensive free energy calculations.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 5, p. 643, doi. 10.1007/s10822-021-00382-w

By:

Huai, Zhe;
Yang, Huaiyu;
Sun, Zhaoxi

Publication type:

Article

In silico modeling of PAX8–PPARγ fusion protein in thyroid carcinoma: influence of structural perturbation by fusion on ligand-binding affinity.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 5, p. 629, doi. 10.1007/s10822-021-00381-x

By:

Sakaguchi, Kaori;
Okiyama, Yoshio;
Tanaka, Shigenori

Publication type:

Article

Adapting the DeepSARM approach for dual-target ligand design.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 5, p. 587, doi. 10.1007/s10822-021-00379-5

By:

Yoshimori, Atsushi;
Hu, Huabin;
Bajorath, Jürgen

Publication type:

Article

Identification of novel EED-EZH2 PPI inhibitors using an in silico fragment mapping method.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 5, p. 601, doi. 10.1007/s10822-021-00378-6

By:

Misawa, Kensuke;
Yamaotsu, Noriyuki;
Hirono, Shuichi

Publication type:

Article