Results 221 to 230 of about 28,587,314 (277)

Structure-based multi-pocket virtual screening identifies FDA-approved candidate compounds targeting MPXV thymidylate kinase. [PDF]

Front Cell Infect Microbiol
Lu H, Li X, Wang Z.
europepmc   +1 more source

Machine Learning-Guided Virtual Screening Identifies a Novel MELK-Targeted Antiproliferative Lead Compound with G2/M Arrest Activity in Triple-Negative Breast Cancer and Lung Adenocarcinoma Cells. [PDF]

Cancers (Basel)
Cao W, Jiang B, Chi X, Li W, Yang H, Li X, Zhao Y, Zhang X, Meng R, Cang Y, Du G, Wang J.   +11 more
europepmc   +1 more source

Structure-Based Screening Identifies Polyphenol Glucuronides as Cyclophilin D Ligands. [PDF]

Molecules
Wu A, Zhang J, Zhao J.
europepmc   +1 more source

An interpretable framework applying protein words to predict protein-small molecule complementary pairing rules. [PDF]

Chem Sci
Chen J, Zhong J, Tani TH, Su Z, Zhang X, Tian B.   +5 more
europepmc   +1 more source

A Pathway-Driven Computational Drug Discovery Framework Integrating Machine Learning and Virtual Screening for Identification of Anti-Rheumatoid Arthritis Natural Small Molecules. [PDF]

Pharmaceuticals (Basel)
Sun J, Wang Y, Ye H, Chen J, Chen Y, Yao G.   +5 more
europepmc   +1 more source

Identification of New Anti-Trypanosoma brucei Leads: An Integrated CRK12-Guided Virtual Screen With Experimental Validation. [PDF]

Chem Biol Drug Des
Li Q, Fu C, Luo J, Zhang Q, Wang L, Liu X, Qiu J, Gong X, Tong HHY, Yao X, Lai D, Liu H.   +11 more
europepmc   +1 more source

Some of the next articles are maybe not open access.

Related searches:

Platform for ligand-based virtual screening integration

2017 IEEE International Conference on Bioinformatics and Biomedicine (BIBM), 2017
Ligand-based Virtual screening became a standard in-silico complement to the wet laboratory screening in small molecules discovery. It utilizes prior knowledge about molecules to rank a set of candidate molecules with yet unknown activity. Virtual screening software is often implemented as a specialized screening tool or as a part of a drug-discovery ...
Petr Skoda 0001, David Hoksza, Jan Jelínek   +2 more
openaire   +1 more source

New Methodologies for Ligand-Based Virtual Screening

Current Pharmaceutical Design, 2005
Computational screening of compound databases has become increasingly popular in pharmaceutical research. Virtual screening approaches can roughly be divided into target structure-based screening (often referred to as docking) and screening using active compounds as templates (ligand-based virtual screening).
Florence L, Stahura, Jürgen, Bajorath
openaire   +2 more sources

State-of-the-art in ligand-based virtual screening

Drug Discovery Today, 2011
Virtual screening is a much discussed topic in chemoinformatics and medicinal chemistry, and widely applied in pharmaceutical research. Here, we provide an in-depth analysis of currently available ligand-based virtual screening applications. We formulate several scientific quality criteria for prospective ligand-based virtual screens and analyze, in ...
Peter, Ripphausen, Britta, Nisius, Jürgen, Bajorath   +2 more
openaire   +2 more sources