Works matching IS 0920-654X AND VI 35 AND IP 5 AND DT 2021
Results: 8
Development and interpretation of a QSAR model for in vitro breast cancer (MCF-7) cytotoxicity of 2-phenylacrylonitriles.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 5, p. 613, doi. 10.1007/s10822-021-00387-5
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- Article
Discovery of novel IDO1 inhibitors via structure-based virtual screening and biological assays.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 5, p. 679, doi. 10.1007/s10822-021-00386-6
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- Article
A replica exchange umbrella sampling (REUS) approach to predict host–guest binding free energies in SAMPL8 challenge.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 5, p. 667, doi. 10.1007/s10822-021-00385-7
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LINGO-DL: a text-based approach for molecular similarity searching.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 5, p. 657, doi. 10.1007/s10822-021-00383-9
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Binding thermodynamics and interaction patterns of human purine nucleoside phosphorylase-inhibitor complexes from extensive free energy calculations.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 5, p. 643, doi. 10.1007/s10822-021-00382-w
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In silico modeling of PAX8–PPARγ fusion protein in thyroid carcinoma: influence of structural perturbation by fusion on ligand-binding affinity.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 5, p. 629, doi. 10.1007/s10822-021-00381-x
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Adapting the DeepSARM approach for dual-target ligand design.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 5, p. 587, doi. 10.1007/s10822-021-00379-5
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- Article
Identification of novel EED-EZH2 PPI inhibitors using an in silico fragment mapping method.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 5, p. 601, doi. 10.1007/s10822-021-00378-6
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- Article