Structure-based virtual screening

Results 31 to 40 of about 33,351,014 (255)

In Silico Methods for the Discovery of Orthosteric GABAB Receptor Compounds

Molecules, 2019
The GABAB receptor (GABAB-R) is a heterodimeric class C G protein-coupled receptor comprised of the GABAB1a/b and GABAB2 subunits. The endogenous orthosteric agonist γ-amino-butyric acid (GABA) binds within the extracellular Venus flytrap (VFT ...
Linn M. Evenseth +4 more
doaj +1 more source

Structure-Based Identification of Potent Natural Product Chemotypes as Cannabinoid Receptor 1 Inverse Agonists

Molecules, 2018
Natural products are an abundant source of potential drugs, and their diversity makes them a rich and viable prospective source of bioactive cannabinoid ligands.
Pankaj Pandey +10 more
doaj +1 more source

Computational Chemistry for the Identification of Lead Compounds for Radiotracer Development

Pharmaceuticals, 2023
The use of computer-aided drug design (CADD) for the identification of lead compounds in radiotracer development is steadily increasing. Traditional CADD methods, such as structure-based and ligand-based virtual screening and optimization, have been ...
Chia-Ju Hsieh +3 more
doaj +1 more source

Combination of Docking-Based and Pharmacophore-Based Virtual Screening Identifies Novel Agonists That Target the Urotensin Receptor

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

Integration of Ligand-Based Drug Screening with Structure-Based Drug Screening by Combining Maximum Volume Overlapping Score with Ligand Docking

Pharmaceuticals, 2012
Ligand-based and structure-based drug screening methods were integrated for in silico drug development by combining the maximum-volume overlap (MVO) method with a protein-compound docking program.
Yoshifumi Fukunishi, Haruki Nakamura
doaj +1 more source

Evolutionary chemical binding similarity approach integrated with 3D-QSAR method for effective virtual screening

BMC Bioinformatics, 2020
Background Despite continued efforts using chemical similarity methods in virtual screening, currently developed approaches suffer from time-consuming multistep procedures and low success rates.
Prasannavenkatesh Durai +3 more
doaj +1 more source

Virtual Ligand Screening for Structure-based Drug Design: Approaches and Progress [PDF]

Bioautomation, 2007
Recent progress in human genomics and proteomics has significantly increased the number of macromolecular targets potentially involved in drug discovery campaigns.
Olivier Sperandio, Maria A. Miteva, Bruno O. Villoutreix +2 more
doaj

Structure-based virtual screening to predict Loxosceles spider venom natural inhibitors

Digital Chinese Medicine, 2023
Objective: Loxosceles spider bite accidents are rising in wide areas of the world which necessitates the exploration of natural inhibitors to inhibit the most significant enzymes, namely sphingomyelinase D (Smase D) and hyaluronidase.
Haitham Ahmed Al-Madhagi
doaj +1 more source

Structure-based virtual screening for TRPM8 modulators

Frontiers in Drug Discovery
Transient receptor potential melastatin 8 (TRPM8) is an emerging therapeutic target, yet the performance of available structural models for docking and optimal docking protocols for virtual screening (VS) remains unclear.
Nivya James, Pedro J. Ballester
doaj +1 more source

Identification of a novel P2X7 antagonist using structure-based virtual screening

Frontiers in Pharmacology, 2023
P2X4 and P2X7 receptors are ATP-gated ion channels, which play important roles in neuropathic and inflammatory pain, and as such they are important drug targets in diseases of inflammatory origin. While several compounds targeting P2X4 and P2X7 receptors
Gaia Pasqualetto +4 more
doaj +1 more source

virtual screening
molecular docking
structure-based drug design

machine learning
ligand-based virtual screening
molecular dynamics simulation

docking