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Can we trust docking results?
Sept 2010

IBM Systems and Technology Group releases a white paper with eHiTS and Cell
Oct 2008

EPA's ToxCastTM project will use SimBioSys' eHiTS as docking engine
Nov, 2007

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243rd ACS
Mar 25-29, 2012
San Diego, CA
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SPROUT product line

SPROUT v6 is the sixth generation of the successful, mature ligand design system. Through its use at various academic, government and industrial molecular modeling research centers, the software has proven to be successful for the generation of novel active ligand molecules. One of the most compelling cases of this kind, is the successful design of an HIV protease inhibitors with SPROUT at one of the customer sites already in the mid 90's.

The SPROUT product line is comprised of two products:

 
SPROUT Classic is a de-novo ligand design software system.
SPROUT-HitOpt is specifically designed to aid in the hit optimization process of drug discovery.

SPROUT-HitOpt (earlier name: SPROUT-LeadOpt) builds on the very successful SPROUT program, however, unlike SPROUT, SPROUT-HitOpt is not a de novo design tool, rather it is designed to produce structures that are similar to known hit or lead molecules and have improved predicted binding affinities.

SPROUT-HitOpt tackles two important lead optimization problems:

  1. Core Extension:
Core extension allows the user to explore different regions of a receptor's binding site by adding monomers, via a set of synthetic rules, to a core molecule.  SPROUT-HitOpt uses a set of synthetic chemistry rules to identify "reactive functional groups" on a core molecule and will then systematically generate extended structures in a  combinatorial fashion by carrying out virtual synthetic chemistry using common synthetic reactions and a database of monomer structures.

  1. Monomer replacement:
Monomer Replacement uses retrosynthetic fragmentation to identify monomers within one or more bound ligands.  These monomers are then replaced in combinatorial fashion by structurally related molecules taken from a monomer library to create new molecular structures.

The parallel versions of these software products provide users with state-of-the-art computational speed combined with SPROUT's already unmatched controllability.

Please contact us for more information on this product line or for FREE demo versions.


The SPROUT software is written and maintained by The Institute for Computer Applications in Molecular Sciences, University of Leeds, UK




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