PubMed Health⌕ Search
Home/Archive/PubMed

PubMed · 14761803

Novel technologies for virtual screening.

Thomas Lengauer·Christian Lemmen·Matthias Rarey·Marc Zimmermann
View original source ↗Export metadata ↓

Abstract

There are several methods for virtual screening of databases of small organic compounds to find tight binders to a given protein target. Recent reviews in Drug Discovery Today have concentrated on screening by docking and by pharmacophore searching. Here, we complement these reviews by focusing on virtual screening methods that are based on analyzing ligand similarity on a structural level. Specifically, we concentrate on methods that exploit structural properties of the complete ligand molecules, as opposed to using just partial structural templates, such as pharmacophores. The in silico procedure of virtual screening (VS) and its relationship to the experimental procedure, HTS, is discussed, new developments in the field are summarized and perspectives on future research are offered.

Explore related subjects

Combinatorial Chemistry TechniquesComputer SimulationDatabases, FactualDrug DesignDrug Evaluation, PreclinicalModels, MolecularMolecular ConformationStructure-Activity RelationshipJournal Article

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

Thomas Lengauer, Christian Lemmen, Matthias Rarey, Marc Zimmermann. 2004-01-01. Novel technologies for virtual screening.. https://doi.org/10.1016/s1359-6446(04)02939-3

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related citations

PubMed2007

New solid support for the synthesis of 3'-oligonucleotide conjugates through glyoxylic oxime bond formation.

A novel solid support 1 was synthesized to incorporate glyoxylic aldehyde functionality at the oligonucleotide 3'-terminus. 6-mer and 11-mer oligonucleotide sequences containing 3'-glyoxylic aldehyde functionality were prepared by using this support. These modified oligonucleotides were coupled to reporters containing an aminooxy group to prepare oligonucleotide 3'-conjugates through glyoxylic oxime bond formation. The hydrolytic stability of a glyoxylic oxime linkage was also investigated. [reaction: see text].

Combinatorial Chemistry Techniques↗
PubMed2007

Chemical genetics: an evolving toolbox for target identification and lead optimization.

Chemical genetics combines chemistry with biology as a means of exploring the function of unknown proteins or identifying the proteins responsible for a particular phenotype. Chemical genetics is thus a valuable tool in the identification of novel drug targets. This chapter describes the application of chemical genetics in traditional and systems-based approaches to drug target discovery and the tools/approaches that appear most promising for guiding future pharmaceutical development.

Combinatorial Chemistry Techniques↗
PubMed2007

Protein library design and screening: working out the probabilities.

In designing protein libraries for selection, we must coordinate our capacity to create a large diversity of protein variants with the physical limitations of what we can actually screen. This chapter aims to bring the language of probabilities into the protein engineer's laboratory to answer some of our common questions: How can we most efficiently design a library? What fraction of the theoretical library diversity have we actually sampled at the end of the day? What is the probability of missing an individual of the library? Are the mutations present in the variants we have selected statistically meaningful or the product of random variation? The computation of these criteria throughout the process of experimental protein engineering will enable us to better design and evaluate the products of our libraries of protein variants.

Combinatorial Chemistry Techniques↗