Journal ArticleDOI
Development and validation of a genetic algorithm for flexible docking.
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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
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Interaction Studies of Coumaroyltyramine with Human Serum Albumin and Its Biological Importance
TL;DR: N-trans-p-coumaroyltyramine isolated from Physalis minima is a phenolic substance exhibiting many pharmacological activities like potent inhibition of acetyl cholinesterase, cell proliferation, platelet aggregation, and also antioxidant activity, which indicates the hydrophobic interactions of CT with HSA and is in well agreement with the computational calculations and molecular docking studies.
Journal ArticleDOI
Identification of ellagic acid as potent inhibitor of protein kinase CK2: a successful example of a virtual screening application.
Giorgio Cozza,Paolo Bonvini,Elisa Zorzi,Giorgia Poletto,Mario A. Pagano,Stefania Sarno,Arianna Donella-Deana,Giuseppe Zagotto,Angelo Rosolen,Lorenzo A. Pinna,Flavio Meggio,Stefano Moro +11 more
TL;DR: Using a virtual screening approach, the ellagic acid, a naturally occurring tannic acid derivative, is identified as a novel potent CK2 inhibitor, representing the most potent known CK2 inhibitors.
Journal ArticleDOI
The FHA and BRCT domains recognize ADP-ribosylation during DNA damage response.
TL;DR: A set of Forkhead-associated and BRCA1 C-terminal domains recognizes poly(ADP-ribose) (PAR) both in vitro and in vivo, and the interaction between PAR and the NBS1 BRCT domain is important for the early activation of ATM during DNA damage response and ATM-dependent cell cycle checkpoint activation.
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A combination of docking, QM/MM methods, and MD simulation for binding affinity estimation of metalloprotein ligands.
TL;DR: A four-tier approach to alleviate the problems in the receptor-based design of metalloprotein ligands due to inadequacies in the force-field description of coordination bonds was devised, with significantly improved both correlation and prediction.
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Combinatorial library design using a multiobjective genetic algorithm.
TL;DR: The program MoSELECT is described, which is able to suggest a family of solutions to multiobjective library design where all the solutions are equally valid and each represents a different compromise between the objectives.
References
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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