网络迁越 网络释义 1. 迁越 ...foldhopping)——或者也被称为配基或核心迁越(ligandorcorehopping)——的方法的应用使得人们越来越重视具有期望生 … info.pharm.hc360.com|基于 1 个网页
Design Potential Selective Inhibitors for Treating Cancer by Targeting the Src Homology 2 (SH2) Domain-Containing Phosphatase 2 (Shp2) with Core Hopping Approach Learn More Life Science Scaffold-based pan-agonist design for the PPAR’, PPAR’ and PPAR’ receptors Learn More 1/6 Documentation...
protein-ligand interactionsscoring functionvirtual screeningThe development of a new knowledge-based scoring function (DrugScore) and its power to recognize ... H Gohlke,M Hendlich,G Klebe - Springer Netherlands 被引量: 210发表: 2000年 A Comprehensive Comparison of Ligand-Based Virtual Screening Too...
Current ligand-based machine learning methods in virtual screening rely heavily on molecular fingerprinting for preprocessing, i.e., explicit description of ligands’ structural and physicochemical properties in a vectorized form. Of particular importance to current methods are the extent to which molecular...
Protein–ligand interactions (PLIs) are essential for biochemical functionality and their identification is crucial for estimating biophysical properties for rational therapeutic design. Currently, experimental characterization of these properties is the
In second step, structural similarity and scaffold-hopping ... X Chen,Liang, YZ,J Xu - 《Molecular Diversity》 被引量: 9发表: 2006年 Creation of Novel Cores for β-Secretase (BACE-1) Inhibitors: A Multiparameter Lead Generation Strategy. In order to find optimal core structures as ...
Fragment hopping, a new fragment-based approach for de novo inhibitor design focusing on ligand diversity and isozyme selectivity, is described. The core o... H Ji,BZ Stanton,J Igarashi,... - 《Journal of the American Chemical Society》 被引量: 319发表: 2008年 Deconstructing fragment-based ...
This implies that ligand A will occupy a calotte on the sphere of area A = 2πrh, with r being the radius of the core of the particles and h being the height of the calotte (that is the fraction of the radius perpendicular to the plane of the calotte that starts at the ...
E. (2014). Scaffold hopping for identification of novel PKC beta II inhibitors based on ligand and structural approaches, virtual screening and molecular ... Sobhia,E M.,Grewal,... - 《Combinatorial Chemistry & High Throughput Screening》 被引量: 0发表: 2014年 加载更多来源...
46Citations Abstract Accurate and reliable calculation of protein–ligand binding free energy is of central importance in computational biophysics and structure-based drug design. Among the various methods to calculate protein–ligand binding affinities, alchemical free energy perturbation (FEP) calculations...