Results 1 to 10 of about 25,481 (162)
Ligand-Based Pharmacophore Modeling Using Novel 3D Pharmacophore Signatures
Molecules, 2018 Pharmacophore modeling is a widely used strategy for finding new hit molecules. Since not all protein targets have available 3D structures, ligand-based approaches are still useful. Currently, there are just a few free ligand-based pharmacophore modeling
Alina Kutlushina +3 more
doaj +6 more sources
Pharmacophore modeling: advances and pitfalls [PDF]
Frontiers in Molecular BiosciencesPharmacophore modeling has evolved from a static conceptual framework into a central computational tool in modern drug discovery. Recent advances include multi-pharmacophore strategies that better capture ligand diversity and target flexibility, as well ...
Mahmoud Y. Elsaka +8 more
doaj +2 more sources
Acta Pharmaceutica Sinica B, 2021 We herein describe AncPhore, a versatile tool for drug discovery, which is characterized by pharmacophore feature analysis and anchor pharmacophore (i.e., most important pharmacophore features) steered molecular fitting and virtual screening. Comparative
Qingqing Dai +7 more
doaj +3 more sources
PharmacoForge: pharmacophore generation with diffusion models [PDF]
Frontiers in BioinformaticsStructure-based drug design (SBDD) is enhanced by machine learning (ML) to improve both virtual screening and de novo design. Despite advances in ML tools for both strategies, screening remains bounded by time and computational cost, while generative ...
Emma L. Flynn +7 more
doaj +2 more sources
Bulletin of Chemical Reaction Engineering & Catalysis, 2022 Since alkynyl-arylamines are widely used in the chemical industry as pre products, a method of catalytic synthesis of problematic substituted quinolines from aromatic amines containing octadienal substituents has been developed.
Ramil Zaripov +5 more
doaj +1 more source
Pharmacophore Modeling in Drug Discovery: Methodology and Current Status
Journal of the Turkish Chemical Society, Section A: Chemistry, 2021 A pharmacophore describes the framework of molecular features that are vital for the biological activity of a compound. Pharmacophore models are built by using the structural information about the active ligands or targets.
Muhammed Tilahun MUHAMMED +1 more
doaj +1 more source
Toll-like receptor 7 agonists: chemical feature based pharmacophore identification and molecular docking studies. [PDF]
PLoS ONE, 2013 Chemical feature based pharmacophore models were generated for Toll-like receptors 7 (TLR7) agonists using HypoGen algorithm, which is implemented in the Discovery Studio software.
Hui Yu +6 more
doaj +1 more source
Journal of Cheminformatics, 2023 This paper presents a novel approach called Pharmacophore Activity Delta for extracting outstanding pharmacophores from a chemogenomic dataset, with a specific focus on a kinase target known as BCR-ABL.
Etienne Lehembre +10 more
doaj +1 more source
Pharmaceuticals, 2022 Pharmacophores are an established concept for the modelling of ligand–receptor interactions based on the abstract representations of stereoelectronic molecular features.
Stefan Michael Kohlbacher +3 more
doaj +1 more source
A combination of receptor-based pharmacophore modeling & QM techniques for identification of human chymase inhibitors. [PDF]
PLoS ONE, 2013 Inhibition of chymase is likely to divulge therapeutic ways for the treatment of cardiovascular diseases, and fibrotic disorders. To find novel and potent chymase inhibitors and to provide a new idea for drug design, we used both ligand-based and ...
Mahreen Arooj +4 more
doaj +1 more source