Virtual Screening: An Alternative or Complement to High Throughput Screening?: Proceedings of the Workshop ‘New Approaches in Drug Design and Discovery’, special topic ‘Virtual Screening’, Schloß Rauischholzhausen, Germany, March 15–18, 1999
Springer Science & Business Media, Nov 30, 2000 - Medical - 295 pages
In the next couple of years the human genome will be fully sequenced. This will provide us with the sequence and overall function of all human genes as well as the complete genome for many micro-organisms. Subsequently it is hoped, by means of powerful bioinformatic tools, to determine the gene variants that contribute to various multifactorial diseases and genes that exist in certain infectious agents but not humans. As a consequence, this will allow us to define the most appropriate levels for drug intervention. It can be expected that the number of potential drug targets will increase, possibly by a factor of 10 or more. Nevertheless, sequencing the human genome or, for that matter, the genome of other species will only be the starting point for the understanding of their biological function. Structural genomics is a likely follow-up, combined with new techniques to validate the therapeutic relevance of such newly discovered targets. Accordingly, it can be expected that in the near future we will witness a substantial increase in novel putative targets for drugs. To address these new targets effectively, we require new approaches and innovative tools. At present, two alternative, yet complementary, techniques are employed: experimental high-throughput screening (HTS) of large compound libraries, increasingly provided by combinatorial chemistry, and computational methods for virtual screening and de novo design.
As kind of status report on the maturity of virtual screening as a technique in drug design, the first workshop on new approaches in drug design and discovery was held in March 1999, at Schloß Rauischholzhausen, near Marburg in Germany. More than 80 scientists gathered and discussed their experience with the different techniques. The speakers were invited to summarize their contributions together with their impressions on the present applicability of their approach. Several of the speakers followed this request which is summarized in this publication.
What people are saying - Write a review
We haven't found any reviews in the usual places.
Il of molecular similarity measures using data fusion
n P Willett and J Bradshaw
consistent sets of thermodynamic and structural data
olecular superpositioning as an effective tool for virtual
Zimmermann and T Lengauer
Cl T Lengauer
binding modes binding affinities and hot spots
icity maps and docking of molecular fragments with
nd R M A Knegtel
e B A Luty and P W Rose
Other editions - View all
Virtual Screening: An Alternative or Complement to High Throughput Screening ...
No preview available - 2000
acceptor acid active afﬁnity ﬁngerprints applications approach atom types benzamidine binding afﬁnities binding modes Biol calculated Chem chemical combinatorial chemistry combinatorial docking combinatorial libraries compounds Comput Comput.-Aided Mol conformation correlation crystal structure Curr data fusion database dataset deﬁned descriptors desolvation DHFR distance Drug Design Drug Discov Drug Discovery drug-like DrugScore efﬁcient electrostatic enrichment experimental ﬁeld Figure ﬁnd ﬁrst ﬁve FKBP ﬂexible Flexsim-X FlexX fragment free energy Genet genetic algorithm geometry hydrogen bonds hydrophobic identiﬁed inhibitors interaction Klebe Kuntz Lengauer ligand atoms ligand binding methods MIMIC Muegge optimization performed placement potential ligands predicted product-based proﬁles protein atoms protein-ligand complexes Proteins Struct QSAR R-group rank reactants receptor reference RMSD rotatable bonds scoring function side chains signiﬁcantly similarity measures solution solvation solvent speciﬁc stromelysin subset superpositioning surface synthesis target template test set thrombin values virtual screening water molecules