Results 1 to 10 of about 55,819 (261)

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
Timur I Madzhidov, Pavel G Polishchuk
exaly   +6 more sources

Pharmacophore modeling: advances and pitfalls [PDF]

Frontiers in Molecular Biosciences
Pharmacophore 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, M. Modather Taha, Amr Tayel, Amr Tayel, Haytham O. Tawfik, Mahmoud A. A. Ibrahim, Mahmoud A. A. Ibrahim, Mahmoud A. A. Ibrahim, Tamer Shoeib   +8 more
doaj   +2 more sources

AncPhore: A versatile tool for anchor pharmacophore steered drug discovery with applications in discovery of new inhibitors targeting metallo-β-lactamases and indoleamine/tryptophan 2,3-dioxygenases

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
Qing-Qing Dai, , Guo-Bo Li
exaly   +3 more sources

PharmacoForge: pharmacophore generation with diffusion models [PDF]

Frontiers in Bioinformatics
Structure-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, Emma L. Flynn, Riya Shah , Ian Dunn , Ian Dunn , Rishal Aggarwal , Rishal Aggarwal , David Ryan Koes    +7 more
doaj   +2 more sources

PhAST : pharmacophore alignment search tool [PDF]

Chemistry Central Journal, 2009
We developed the Pharmacophore Alignment Search Tool (PhAST), a text-based technique for rapid hit and lead structure searching in large compound databases.
Hofmann, Bettina Petra, Hähnke, Volker Dirk, Proschak, Ewgenij, Schneider, Gisbert (Prof. Dr.), Steinhilber, Dieter   +4 more
core   +6 more sources

Palladium Complexes Catalysed Telomerisation of Arylamines with Butadiene and Their Cyclisation into Quinoline Derivatives

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, Ramil Khusnitdinov, Ekaterina Ganieva, Razida Ishberdina, Kamil Khusnitdinov, Ildus Abdrakhmanov   +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, Esin AKI-YALCIN   +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, Hongwei Jin, Lidan Sun, Liangren Zhang, Gang Sun, Zhanli Wang, Yongchun Yu   +6 more
doaj   +1 more source

Towards a partial order graph for interactive pharmacophore exploration: extraction of pharmacophores activity delta

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, Johanna Giovannini, Damien Geslin, Alban Lepailleur, Jean-Luc Lamotte, David Auber, Abdelkader Ouali, Bruno Cremilleux, Albrecht Zimmermann, Bertrand Cuissart, Ronan Bureau   +10 more
doaj   +1 more source

Applications of the Novel Quantitative Pharmacophore Activity Relationship Method QPhAR in Virtual Screening and Lead-Optimisation

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, Matthias Schmid, Thomas Seidel, Thierry Langer   +3 more
doaj   +1 more source