Results 21 to 30 of about 380,898 (297)
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
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
In-silico Predictive Mutagenicity Model Generation Using Supervised Learning Approaches [PDF]
, 2011 With the advent of High Throughput Screening techniques, it is feasible to filter possible leads from a mammoth chemical space that can act against a particular target and inhibit its action.
Abhik Seal +4 more
core +2 more sources
Effectiveness of graph-based and fingerprint-based similarity measures for virtual screening of 2D chemical structure databases [PDF]
, 2002 This paper reports an evaluation of both graph-based and fingerprint-based measures of structural similarity, when used for virtual screening of sets of 2D molecules drawn from the MDDR and ID Alert databases.
Raymond, J.W., Willett, P.
core +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
Drug Design by Pharmacophore and Virtual Screening Approach
Pharmaceuticals, 2022 Computer-aided drug discovery techniques reduce the time and the costs needed to develop novel drugs. Their relevance becomes more and more evident with the needs due to health emergencies as well as to the diffusion of personalized medicine ...
Deborah Giordano +3 more
doaj +1 more source
Virtual screening for NS5B inhibitors of Hepatitis C virus [PDF]
, 2012 Hepatitis C Virus (HCV) infection is a serious cause of chronic liver disease worldwide with more than 170 million infected individuals at a risk of developing significant morbidity and mortality.
Achuthsankar S. Nair +2 more
core +2 more sources
METHODS FOR SIMILARITY-BASED VIRTUAL SCREENING
Computational and Structural Biotechnology Journal, 2013 Developing new medical drugs is expensive. Among the first steps is a screening process, in which molecules in existing chemical libraries are tested for activity against a given target. This requires a lot of resources and manpower.
Thomas G. Kristensen +2 more
doaj +3 more sources
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