Results 31 to 40 of about 388,426 (349)
Molecules, 2022 The urotensin receptor (UT receptor), a G-protein-coupled receptor mediating urotensin-II and urotensin-II-related peptide signaling in the urotensinergic system, has multiple pharmacological activities.
Na Li +9 more
doaj +1 more source
Ligand-guided homology modeling drives identification of novel histamine H3 receptor ligands [PDF]
, 2019 In this study, we report a ligand-guided homology modeling approach allowing the analysis of relevant binding site residue conformations and the identification of two novel histamine H3 receptor ligands with binding affinity in the nanomolar range.
Hagenow, Stefanie +3 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 Greve Kristensen +2 more
doaj +3 more sources
Discovery of Novel IDH1 Inhibitor Through Comparative Structure-Based Virtual Screening
Frontiers in Pharmacology, 2020 IDH1 mutations occur in about 20–30% of gliomas and are a promising target for the treatment of cancer. In the present study, the performance of aIDH1R132H was verified via glide-docking-based virtual screening. On the basis of the two crystal structures
Yuwei Wang +10 more
doaj +1 more source
The influence of the negative-positive ratio and screening database size on the performance of machine learning-based virtual screening. [PDF]
PLoS ONE, 2017 The machine learning-based virtual screening of molecular databases is a commonly used approach to identify hits. However, many aspects associated with training predictive models can influence the final performance and, consequently, the number of hits ...
Rafał Kurczab, Andrzej J Bojarski
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
A review of deep learning methods for ligand based drug virtual screening
Fundamental ResearchDrug discovery is costly and time consuming, and modern drug discovery endeavors are progressively reliant on computational methodologies, aiming to mitigate temporal and financial expenditures associated with the process.
Hongjie Wu +6 more
doaj +1 more source
Frontiers in Chemistry, 2022 The emergence and rapid spread of SARS-CoV-2, the pathogen of COVID-19, have caused a worldwide public health crisis. The SARS-CoV-2 main protease (Mpro) is an essential enzyme for the virus and therefore an appealing target for the development of ...
Shuhua G. Li +9 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
Enhancing the effectiveness of ligand-based virtual screening using data fusion [PDF]
, 2006 Data fusion is being increasingly used to combine the outputs of different types of sensor. This paper reviews the application of the approach to ligand-based virtual screening, where the sensors to be combined are functions that score molecules in a ...
Willett, P.
core +1 more source