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Journal of Cheminformatics, 2010 Background Virtual screening of small molecules using molecular docking has become an important tool in drug discovery. However, large scale virtual screening is time demanding and usually requires dedicated computer clusters.
Abreu Rui MV +3 more
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VSFlow: an open-source ligand-based virtual screening tool
Journal of Cheminformatics, 2023 Ligand-based virtual screening is a widespread method in modern drug design. It allows for a rapid screening of large compound databases in order to identify similar structures.
Sascha Jung +2 more
doaj +1 more source
Gypsum-DL: an open-source program for preparing small-molecule libraries for structure-based virtual screening [PDF]
, 2019 Computational techniques such as structure-based virtual screening require carefully prepared 3D models of potential small-molecule ligands. Though powerful, existing commercial programs for virtual-library preparation have restrictive and/or expensive ...
Durrant, Jacob D. +7 more
core +1 more source
Discovery of Immunoproteasome Inhibitors Using Large-Scale Covalent Virtual Screening
Molecules, 2019 Large-scale virtual screening of boronic acid derivatives was performed to identify nonpeptidic covalent inhibitors of the β5i subunit of the immunoproteasome. A hierarchical virtual screening cascade including noncovalent and covalent docking steps
Andrea Scarpino +7 more
doaj +1 more source
SQUIRRELnovo : de novo design of a PPARalpha agonist by bioisosteric replacement [PDF]
, 2009 Shape complementarity is a compulsory condition for molecular recognition. In our 3D ligand-based virtual screening approach called SQUIRREL, we combine shape-based rigid body alignment with fuzzy pharmacophore scoring.
Proschak, Ewgenij +8 more
core +1 more source
ANN Based Virtual Classification Model for Discriminating Active and Inactive Withanolide E Analogs against Human Breast Cancer Cell Line MCF-7 [PDF]
, 2011 Withanolides are a group of natural C-28 steroids built on an ergostane skeleton and classified into two major groups according to their structural skeleton: (a) compounds with a beta-oriented side chain and (b) compounds with an alpha-oriented side ...
Feroz Khan, Om Prakash, R.S. Sangwan
core +2 more sources
Similarity-based virtual screening using 2D fingerprints [PDF]
, 2006 This paper summarises recent work at the University of Sheffield on virtual screening methods that use 2D fingerprint measures of structural similarity. A detailed comparison of a large number of similarity coefficients demonstrates that the well-known ...
Willett, P.
core +1 more source
DLAB: deep learning methods for structure-based virtual screening of antibodies
bioRxiv, 2021 Antibodies are one of the most important classes of pharmaceuticals, with over 80 approved molecules currently in use against a wide variety of diseases.
Constantin Schneider +3 more
semanticscholar +1 more source
Adapting Document Similarity Measures for Ligand-Based Virtual Screening
Molecules, 2016 Quantifying the similarity of molecules is considered one of the major tasks in virtual screening. There are many similarity measures that have been proposed for this purpose, some of which have been derived from document and text retrieving areas as ...
Mubarak Himmat +4 more
doaj +1 more source
Biomolecules, 2021 Allosteric modulators have emerged with many potential pharmacological advantages as they do not compete the binding of agonist or antagonist to the orthosteric sites but ultimately affect downstream signaling. To identify allosteric modulators targeting
Qingtong Zhou +9 more
doaj +1 more source