[HTML][HTML] The process of structure-based drug design
AC Anderson - Chemistry & biology, 2003 - cell.com
The field of structure-based drug design is a rapidly growing area in which many successes
have occurred in recent years. The explosion of genomic, proteomic, and structural …
have occurred in recent years. The explosion of genomic, proteomic, and structural …
What is high-throughput virtual screening? A perspective from organic materials discovery
EO Pyzer-Knapp, C Suh… - Annual Review of …, 2015 - annualreviews.org
A philosophy for defining what constitutes a virtual high-throughput screen is discussed, and
the choices that influence decisions at each stage of the computational funnel are …
the choices that influence decisions at each stage of the computational funnel are …
Reinforced genetic algorithm for structure-based drug design
Abstract Structure-based drug design (SBDD) aims to discover drug candidates by finding
molecules (ligands) that bind tightly to a disease-related protein (targets), which is the …
molecules (ligands) that bind tightly to a disease-related protein (targets), which is the …
Automated design of ligands to polypharmacological profiles
The clinical efficacy and safety of a drug is determined by its activity profile across many
proteins in the proteome. However, designing drugs with a specific multi-target profile is both …
proteins in the proteome. However, designing drugs with a specific multi-target profile is both …
Further development and validation of empirical scoring functions for structure-based binding affinity prediction
New empirical scoring functions have been developed to estimate the binding affinity of a
given protein-ligand complex with known three-dimensional structure. These scoring …
given protein-ligand complex with known three-dimensional structure. These scoring …
Computer-based de novo design of drug-like molecules
G Schneider, U Fechner - Nature Reviews Drug Discovery, 2005 - nature.com
Ever since the first automated de novo design techniques were conceived only 15 years
ago, the computer-based design of hit and lead structure candidates has emerged as a …
ago, the computer-based design of hit and lead structure candidates has emerged as a …
Recap retrosynthetic combinatorial analysis procedure: a powerful new technique for identifying privileged molecular fragments with useful applications in …
XQ Lewell, DB Judd, SP Watson… - Journal of chemical …, 1998 - ACS Publications
The use of combinatorial chemistry for the generation of new lead molecules is now a well
established strategy in the drug discovery process. Central to the use of combinatorial …
established strategy in the drug discovery process. Central to the use of combinatorial …
A review of protein-small molecule docking methods
The binding of small molecule ligands to large protein targets is central to numerous
biological processes. The accurate prediction of the binding modes between the ligand and …
biological processes. The accurate prediction of the binding modes between the ligand and …
Virtual screening and fast automated docking methods
G Schneider, HJ Böhm - Drug discovery today, 2002 - Elsevier
Recent advances in high-throughput protein structure determination and in computational
chemistry have refocussed attention on virtual screening and fast automated docking …
chemistry have refocussed attention on virtual screening and fast automated docking …
High-throughput docking for lead generation
R Abagyan, M Totrov - Current opinion in chemical biology, 2001 - Elsevier
Recent improvements in flexible docking technology may lead to a bigger role for
computational methods in lead discovery. Although fast and accurate computational …
computational methods in lead discovery. Although fast and accurate computational …