Pharmacophore-Based Similarity Scoring for DOCK
نویسندگان
چکیده
منابع مشابه
Pharmacophore-Based Similarity Scoring for DOCK
Pharmacophore modeling incorporates geometric and chemical features of known inhibitors and/or targeted binding sites to rationally identify and design new drug leads. In this study, we have encoded a three-dimensional pharmacophore matching similarity (FMS) scoring function into the structure-based design program DOCK. Validation and characterization of the method are presented through pose re...
متن کاملFuzzy Tricentric Pharmacophore Fingerprints, 1. Topological Fuzzy Pharmacophore Triplets and Adapted Molecular Similarity Scoring Schemes
This paper introduces a novel molecular description--topological (2D) fuzzy pharmacophore triplets, 2D-FPT--using the number of interposed bonds as the measure of separation between the atoms representing pharmacophore types (hydrophobic, aromatic, hydrogen-bond donor and acceptor, cation, and anion). 2D-FPT features three key improvements with respect to the state-of-the-art pharmacophore fing...
متن کاملSimilarity-Based Non-Scorable Response Detection for Automated Speech Scoring
This study provides a method that identifies problematic responses which make automated speech scoring difficult. When automated scoring is used in the context of a high stakes language proficiency assessment, for which the scores are used to make consequential decisions, some test takers may have an incentive to try to game the system in order to artificially inflate their scores. Since many a...
متن کاملEfficient 3D pharmacophore alignment as a tool for structure-based modeling and scoring
Chemical-feature based pharmacophore models have been established as state-of-the-art technique for bioactivity prediction. While in ligand-based drug design, chemical feature-based pharmacophore creation from a set of bio-active molecules is a frequently chosen approach, structure-based pharmacophores are still lacking the reputation to be an alternative or at least a supplement to docking tec...
متن کاملAn Evolutionary Approach with Pharmacophore-Based Scoring Functions for Virtual Database Screening
We have developed a new tool for virtual database screening. This tool, referred to as the Generic Evolutionary Method for molecular DOCKing (GEMDOCK), combines an evolutionary approach and a new pharmacophore-based scoring function. The former integrates discrete and continuous global search strategies with local search strategies to speed up convergence. The latter simultaneously serves as th...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Physical Chemistry B
سال: 2014
ISSN: 1520-6106,1520-5207
DOI: 10.1021/jp506555w