Results 161 to 170 of about 55,819 (261)

Structure‐ and Ligand‐Based Discovery of Novel 3‐Chymotrypsin‐Like Protease Nonpeptidomimetic Hits

ChemMedChem, Volume 21, Issue 7, 14 April 2026.
A multistep virtual screening cascade, integrating shape‐based, ensemble docking, and quantitative structure–activity relationship (QSAR) models, was employed to screen 1.5 million compounds. This funnel identified a novel 3‐chymotrypsin‐like protease (3CLpro) inhibitor, LabMol‐499, which was experimentally validated using a Förster Resonance Energy ...
Sabrina Silva‐Mendonça, Donald Seanego, Christopher Jurisch, Melina Mottin, Flávia Nader Motta, Beatriz S. A. Rodrigues, Gilberto S. M. Junior, Alexandra Maria dos Santos Carvalho, Fábio Muniz de Oliveira, Sunniva Sigurdardóttir, Per Sunnerhagen, Izabela Marques Dourado Bastos, Richard Gessner, Kelly Chibale, Carolina Horta Andrade   +14 more
wiley   +1 more source

CMCL-DDI: Pharmacophore-aware cross-view contrastive learning for drug-drug interaction prediction. [PDF]

PLoS One
Han Y, Du L.
europepmc   +1 more source

Modulating IDO1 and TDO Inhibition Through Structural Modification of Diaryl Hydroxylamines

ChemMedChem, Volume 21, Issue 7, 14 April 2026.
Diaryl hydroxylamines have emerged as promising scaffolds for targeting the tryptophan‐catabolizing enzymes indoleamine 2,3‐dioxygenase 1 (IDO1) and tryptophan 2,3‐dioxygenase (TDO), key drivers of tumor immune escape. Building on the reported dual IDO1/TDO inhibitory activity of O‐((3,5‐difluorophenyl)(phenyl)methyl)hydroxylamine, a series of diaryl ...
Angeliki S. Foscolos, Alexandros Pappas, Christos N. Petroulias, Anna Kapella, Georgia M. Prifti, Grigoris Zoidis, Minas Papadopoulos, Anastasia Mpakali, Aristeidis Chiotellis   +8 more
wiley   +1 more source

Identification of a peptide inhibitor disrupting the PCSK9-LDLR interaction <i>via</i> pharmacophore-based virtual screening, molecular dynamics simulations and <i>in vitro/vivo</i> evaluation. [PDF]

J Enzyme Inhib Med Chem
Wu W, Yang S, Liu J, Wang Y, Pan D, Zhou Y.   +5 more
europepmc   +1 more source

The Multifaceted Legacy of Thalidomide: Chemistry and Biology Driving Modern Drug Design

ChemMedChem, Volume 21, Issue 7, 14 April 2026.
Thalidomide serves as a molecular nexus linking chemistry and biology: advances in synthesis and structural understanding enable protein degradation technologies, while its immunomodulatory activity underpins anti‐inflammatory and anticancer therapies.
Konstantina Nikovia, Michael Kapsalis, Michael Georgoulakis, Athanasios Panousis, Constantinos G. Neochoritis   +4 more
wiley   +1 more source

Virtual screening of compounds for the development of thyroid hormone analogues for potential application in cardiac regeneration. [PDF]

J Comput Aided Mol Des
de Oliveira Filho JA, Chaves EJF, Pascutti PG, de Morais Gomes ER.   +3 more
europepmc   +1 more source

Identification of novel HIF2α inhibitors: a structure-based virtual screening approach. [PDF]

J Enzyme Inhib Med Chem
Zhou S, Yin S, Yang S, Wang Y, Feng P.
europepmc   +1 more source

7th German Conference on Chemoinformatics: 25 CIC-Workshop : Goslar, Germany, 6 - 8 November 2011 ; meeting abstracts / Edited by Frank Oellien, Uli Fechner and Thomas Engel [PDF]

, 2012
Engel, Thomas, Fechner, Uli, Oellien, Frank   +2 more
core  

A multi-stage computational pipeline and <i>in vitro</i> validation for the discovery of small-molecule translation inhibitors targeting the bacterial ribosome. [PDF]

RSC Adv
Yuce M, Koman E, Sungur FA, Yazgan-Karatas A, Kurkcuoglu O.   +4 more
europepmc   +1 more source

Deploying the high-throughput virtual screening (HTVS) approach for the identification of new lactate dehydrogenase (LDH) inhibitors with anticancer assets. [PDF]

Sci Rep
Huang Y, Benni S, Yadav UP, Babu MA, Verma A, Singh TG, Bansal N, Zhang Y.   +7 more
europepmc   +1 more source