Fragment informatics and computational fragment‐based drug design: an overview and update

C Sheng, W Zhang - Medicinal Research Reviews, 2013 - Wiley Online Library
Fragment‐based drug design (FBDD) is a promising approach for the discovery and
optimization of lead compounds. Despite its successes, FBDD also faces some internal …

Privileged structures-dream or reality: preferential organization of azanaphthalene scaffold

J Polanski, A Kurczyk, A Bak… - Current medicinal …, 2012 - ingentaconnect.com
The concept of privileged structures/substructures (PS) is the idea that certain structural
features produce biological effects more often than others. The PS method can be seen as …

A novel chemogenomics analysis of G protein-coupled receptors (GPCRs) and their ligands: a potential strategy for receptor de-orphanization

E van der Horst, JE Peironcely, AP IJzerman… - Bmc Bioinformatics, 2010 - Springer
Background G protein-coupled receptors (GPCRs) represent a family of well-characterized
drug targets with significant therapeutic value. Phylogenetic classifications may help to …

Substructure mining of GPCR ligands reveals activity-class specific functional groups in an unbiased manner

E van der Horst, Y Okuno, A Bender… - Journal of chemical …, 2009 - ACS Publications
In this study, we conducted frequent substructure mining to identify structural features that
discriminate between ligands that do bind to G protein-coupled receptors (GPCRs) and …

An updated dashboard of complete search FSM implementations in centralized graph transaction databases

R Ayed, MS Hacid, R Haque, A Jemai - Journal of Intelligent Information …, 2020 - Springer
Frequent subgraph mining algorithms are widely used in various areas for information
analysis. As yet, a handful of algorithms have been proposed and defined in the literature …

Computational fragment-based drug design

C Sheng, G Dong, C Wang - Computer-Aided Drug Discovery, 2016 - Springer
Fragment-based drug design (FBDD) is a promising approach for drug discovery.
Experimental FBDD faces some intrinsic limitations and challenges such as the high …

[PDF][PDF] Drugs, structures, fragments: substructure-based approaches to GPCR drug discovery and design Date: 2012-05-31

E Horst - 2012 - scholarlypublications …
G protein-coupled receptors (GPCRs) represent a family of well-characterized drug targets
with significant therapeutic value. Phylogenetic classifications may help to understand the …

Design and discovery of new potential dual kinase back-pocket binders by fragmentation and virtual screening of natural products

AF Vásquez Jiménez - 2020 - repositorio.uniandes.edu.co
The discovery of new and better drugs is a costly and slow process in which the
identification of optimal preclinical candidates is often a difficult task. To overcome this …

Projektowanie i synteza nowych analogów tiosemikarbazonów jako potencjalnych farmaceutyków

M Rejmund - 2018 - rebus.us.edu.pl
Celem niniejszej pracy było projektowanie oraz synteza nowych tiosemikarbazonów o
potencjalnych właściwościach przeciwnowotworowych, przeciwbakteryjnych i …

[PDF][PDF] This chapter is based upon

E van der Horst, J Peironcely, A IJzerman… - Drugs, Structures …, 2010 - Citeseer
G protein-coupled receptors (GPCRs) represent a family of well-characterized drug targets
with significant therapeutic value. Phylogenetic classifications may help to understand the …