نتایج جستجو برای: pharmacophore

تعداد نتایج: 2442  

2008
John Van Drie

Pharmacophores can be defined in a number of ways [1, 2]. From a physical standpoint a pharmacophore is a collection of electronic and steric features of a molecule that allow it to exhibit activity against a given biological target. More specifically, a pharmacophore can be defined by a set of atoms and various geometric (distances, angles, torsions) relationships between them. The pharmacopho...

Journal: :Drug discovery today 2010
Sheng-Yong Yang

Pharmacophore approaches have become one of the major tools in drug discovery after the past century's development. Various ligand-based and structure-based methods have been developed for improved pharmacophore modeling and have been successfully and extensively applied in virtual screening, de novo design and lead optimization. Despite these successes, pharmacophore approaches have not reache...

Journal: :European journal of medicinal chemistry 2005
Xue Wu Zhang Yee Leng Yap Ralf M Altmeyer

Pharmacophore-based virtual screening is an effective, inexpensive and fast approach to discovering useful starting points for drug discovery. In this study, we developed a pharmacophore model for the main proteinase of severe acute respiratory syndrome coronavirus (SARS-CoV). Then we used this pharmacophore model to search NCI 3D database including 250, 251 compounds and identified 30 existing...

2013
Hui Yu Hongwei Jin Lidan Sun Liangren Zhang Gang Sun Zhanli Wang Yongchun Yu

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. Several methods tools used in validation of pharmacophore model were presented. The first hypothesis Hypo1 was considered to be the best pharmacophore model, which consists of four features: one hydrogen bond accepto...

2012
Paramjit Kaur Vikas Sharma Vipin Kumar

Pharmacophore modelling-based virtual screening of compound is a ligand-based approach and is useful when the 3D structure of target is not available but a few known active compounds are known. Pharmacophore mapping studies were undertaken for a set of 50 N(3)-phenylpyrazinones possessing Corticotropin-releasing Factor 1 (CRF 1) antagonistic activity. Six point pharmacophores with two hydrogen ...

2012
David Ryan Koes Carlos J. Camacho

ZINCPharmer (http://zincpharmer.csb.pitt.edu) is an online interface for searching the purchasable compounds of the ZINC database using the Pharmer pharmacophore search technology. A pharmacophore describes the spatial arrangement of the essential features of an interaction. Compounds that match a well-defined pharmacophore serve as potential lead compounds for drug discovery. ZINCPharmer provi...

Journal: :Journal of chemical information and modeling 2012
Marijn P. A. Sanders Arménio Jorge Moura Barbosa Barbara Zarzycka Gerry A. F. Nicolaes Jan P. G. Klomp Jacob de Vlieg Alberto Del Rio

The pharmacophore concept is of central importance in computer-aided drug design (CADD) mainly because of its successful application in medicinal chemistry and, in particular, high-throughput virtual screening (HTVS). The simplicity of the pharmacophore definition enables the complexity of molecular interactions between ligand and receptor to be reduced to a handful set of features. With many p...

2011
Alberto Del Rio Arménio Jorge Moura Barbosa Fabiana Caporuscio

In the last years high-throughput pharmacophore screenings have been rediscovered as an effective and rapid tool for guiding the selection of new hit compounds with predefined biological activity. This renaissance has also been fostered by the current possibility to generate pharmacophore hypotheses directly from crystallographic, NMR or computational models of proteinligand complexes [1,2]. In...

2017
Xia Wang Yihang Shen Shiwei Wang Shiliang Li Weilin Zhang Xiaofeng Liu Luhua Lai Jianfeng Pei Honglin Li

The PharmMapper online tool is a web server for potential drug target identification by reversed pharmacophore matching the query compound against an in-house pharmacophore model database. The original version of PharmMapper includes more than 7000 target pharmacophores derived from complex crystal structures with corresponding protein target annotations. In this article, we present a new versi...

Journal: :Drug discovery today 2008
Gerhard Wolber Thomas Seidel Fabian Bendix Thierry Langer

Three-dimensional (3D) pharmacophore modeling is a technique for describing the interaction of a small molecule ligand with a macromolecular target. Since chemical features in a pharmacophore model are well known and highly transparent for medicinal chemists, these models are intuitively understandable and have been increasingly successful in computational drug discovery in the past few years. ...

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