EAI-TupletScore, a pharmacophore and shape driven ligand-based de-novo design algorithm
نویسندگان
چکیده
منابع مشابه
Revisiting de novo drug design: receptor based pharmacophore screening.
De novo drug design methods such as receptor or protein based pharmacophore modeling present a unique opportunity to generate novel ligands by employing the potential binding sites even when no explicit ligand information is known for a particular target. Recent developments in molecular modeling programs have enhanced the ability of early programs such as LUDI or Pocket that not only identify ...
متن کاملMuse+TriposScore: a ligand-based de novo design approach
Successful drug discovery often requires optimization against a set of biological and physical properties. We describe our work on multi-parameter approaches to ligand-based de novo design and studies that demonstrate its ability to successfully generate lead hops or scaffold hops between known classes of ligands for some example receptors. We describe a multi-criteria scoring function incorpor...
متن کاملFragment-Based de Novo Ligand Design by Multiobjective Evolutionary Optimization
GANDI (Genetic Algorithm-based de Novo Design of Inhibitors) is a computational tool for automatic fragment-based design of molecules within a protein binding site of known structure. A genetic algorithm and a tabu search act in concert to join predocked fragments with a user-supplied list of fragments. A novel feature of GANDI is the simultaneous optimization of force field energy and a term e...
متن کاملReceptor flexibility in de novo ligand design and docking.
One of the major problems in computational drug design is incorporation of the intrinsic flexibility of protein binding sites. This is particularly crucial in ligand binding events, when induced fit can lead to protein structure rearrangements. As a consequence of the huge conformational space available to protein structures, receptor flexibility is rarely considered in ligand design procedures...
متن کاملNew Approach to Peptide Ligand Design Based on Atom-by- atom de novo Design
De novo ligand design is a key developing technology for the computer-aided design of enzyme inhibitors. By this method, one can design a number of novel inhibitor candidates based on the 3D structure of the target enzyme [1-6]. There are two different ways to design ligands de novo. One is so called atom by atom, and the other is fragment-based. Nonpeptide inhibitors are more desirable than pe...
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: Chemistry Central Journal
سال: 2009
ISSN: 1752-153X
DOI: 10.1186/1752-153x-3-s1-p29