Journal ArticleDOI
Development and validation of a genetic algorithm for flexible docking.
Reads0
Chats0
TLDR
GOLD (Genetic Optimisation for Ligand Docking) is an automated ligand docking program that uses a genetic algorithm to explore the full range of ligand conformational flexibility with partial flexibility of the protein, and satisfies the fundamental requirement that the ligand must displace loosely bound water on binding.About:
This article is published in Journal of Molecular Biology.The article was published on 1997-04-04. It has received 5882 citations till now. The article focuses on the topics: Searching the conformational space for docking & Protein–ligand docking.read more
Citations
More filters
Journal ArticleDOI
Unveiling the molecular mechanism of SARS-CoV-2 main protease inhibition from 137 crystal structures using algebraic topology and deep learning
TL;DR: The present binding affinity ranking, interaction analysis, and fragment decomposition offer a foundation for future drug discovery efforts and reveal that Gly143 residue in Mpro is the most attractive site to form hydrogen bonds.
Journal ArticleDOI
Effective handling of induced-fit motion in flexible docking.
TL;DR: The results of docking validation have confirmed the effectiveness of the simple and effective approach, which can provide reliable docking models even in the case of foreign‐docking, where conformational change of the target protein cannot be ignored.
Journal Article
Detailed Comparison of the Protein-Ligand Docking Efficiencies of GOLD, a Commercial Package and ArgusLab, a Licensable Freeware
TL;DR: The study revealed that the commercial package outperforms the freely available docking engine in almost all the parameters tested, however, the study also revealed that although lagging behind in accuracy, results from ArgusLab are biologically meaningful.
Journal ArticleDOI
New selective carbonic anhydrase IX inhibitors: Synthesis and pharmacological evaluation of diarylpyrazole-benzenesulfonamides
Tiphaine Rogez-Florent,Samuel Meignan,Samuel Meignan,Catherine Foulon,Perrine Six,Abigaëlle Gros,Abigaëlle Gros,Christine Bal-Mahieu,Christine Bal-Mahieu,Claudiu T. Supuran,Andrea Scozzafava,Raphaël Frédérick,Bernard Masereel,Patrick Depreux,Amélie Lansiaux,Amélie Lansiaux,Jean François Goossens,Sebastien Gluszok,Laurence Goossens +18 more
TL;DR: The synthesis and the pharmacological evaluation of a new class of human carbonic anhydrase (hCA) inhibitors, 4-(5-aryl-2-hydroxymethyl-pyrazol-1-yl)-benzenesulfonamides are reported and it is shown that the position of sulfonamide group in meta of the 1-phenylpyrazole increase a selectivity hCA IX versus hCA II of the authors' compounds.
Journal ArticleDOI
Targeting Protein–Protein Interactions: Suppression of Stat3 Dimerization with Rationally Designed Small‐Molecule, Nonpeptidic SH2 Domain Binders
Patrick T. Gunning,Matthew P. Glenn,Khandaker Siddiquee,William P. Katt,Eric Masson,Said M. Sebti,James Turkson,Andrew D. Hamilton +7 more
TL;DR: SH2 domains are found in the family of signal transducers and activators of transcription (STAT) proteins, which mediate the relay of extracellular signals from various cell-surface protein receptors to the nucleus, where they help to initiate and regulate specific gene expression.
References
More filters
Book
Genetic algorithms in search, optimization, and machine learning
TL;DR: In this article, the authors present the computer techniques, mathematical tools, and research results that will enable both students and practitioners to apply genetic algorithms to problems in many fields, including computer programming and mathematics.
Genetic algorithms in search, optimization and machine learning
TL;DR: This book brings together the computer techniques, mathematical tools, and research results that will enable both students and practitioners to apply genetic algorithms to problems in many fields.
Book
Adaptation in natural and artificial systems
TL;DR: Names of founding work in the area of Adaptation and modiication, which aims to mimic biological optimization, and some (Non-GA) branches of AI.
Book
Molecular theory of gases and liquids
TL;DR: Molecular theory of gases and liquids as mentioned in this paper, molecular theory of gas and liquids, Molecular theory of liquid and gas, molecular theories of gases, and liquid theory of liquids, مرکز