Optive Research Announces New Software for Intelligent Drug Discovery
Optive Research, Inc., a life sciences software company providing innovative solutions for computer-assisted molecular discovery, announced at the Drug Discovery Technology(R) event in Boston, several new customer relationships and the availability of its latest software for in silico drug and agrochemical discovery: EA-Inventor.
EA-Inventor breaks the paradigm of traditional de novo molecular design programs. Its novel technology makes it both faster and easier for chemists to “invent” new compounds for in silico lead discovery, to modify R-groups around a fixed scaffold for lead exploration, or to invent new scaffolds for increasingly important “lead-hopping” strategies.
“EA-Inventor is another example of innovative science and technology from Optive Research,” said John Saunders, Ph.D., vice president of research (chemistry) at Neurocrine Biosciences. “We are delighted to be working closely with Optive to help us develop novel and diverse chemical ideas for some of our research progammes and are keen to contribute to future enhancements of the technology.”
EA-Inventor employs a novel Evolutionary Algorithm to “invent” or evolve new compounds by modifying (mutating) the structures of an initial set of compounds. The mutated structures evolve via a “survival of the fittest” process.
One of the most unique aspects of EA-Inventor is the ease with which it can work with whatever fitness function (or multi-component fitness function) best describes the user’s specific constraints and discovery objectives. Another unique aspect is the broad palette of mutation operators which provides further control, leading to the faster evolution of desired, chemically sensible structures.
“EA-Inventor, combined with FlexX from Tripos, has helped us successfully design new compounds with a novel scaffold,” stated Dr. Kiyoshi Hasegawa, Ph.D. with Chugai Pharmaceutical Co., Ltd., Tokyo, Japan. “We were pleased that many of these compounds demonstrated strong enzyme inhibitory activity.”
Unlike other de novo design products which require use of built-in, proprietary, “black box” scoring functions, EA-Inventor works with literally any external scoring function, including 3rd-party or user-developed scoring functions. In addition, users are not restricted to only structure-based scoring functions, as with other de novo packages, but can also use ligand-based scoring functions to guide the evolutionary process.
“In less than two days, it was possible to link EA-Inventor with four different scoring functions including: DiverseSolutions, from Optive; an internally-developed pharmacophore-based model; and two other 3rd-party software packages,” stated Dr. Miklos Feher, director of computational chemistry for Neurocrine Biosciences, Inc. “Our CADD and chemistry teams have seen many promising structures being generated by EA-Inventor using these scoring functions.”
Available on the Linux and SGI(R) IRIX(R) platforms, EA-Inventor can be used with any 3rd-party scoring functions (regardless of whether they require 2D or 3D structures) and ships with several unique scoring functions developed by Optive Research.
Significantly, EA-Inventor is designed to leverage the power of distributed processing on Linux clusters, multi-processor SGI IRIX servers, or across a heterogeneous network of IRIX and Linux workstations. More information about EA-Inventor can be found by visiting http://www.optive.com/invent .
About Optive Research, Inc.
Optive Research develops, markets and supports life science software solutions that help companies engaged in molecular discovery research bring beneficial chemical compounds to market faster, while reducing overall cost. Optive’s novel software is designed for both computational chemists and experimental, “wet-lab” scientists, enabling them to reduce discovery cycle times and synthesize higher-quality lead compounds, thereby achieving more predictable discovery and development processes. Software developed by Optive Research is currently in use at almost every major pharmaceutical company and at hundreds of other research sites worldwide. More information about Optive Research is available at www.optive.com .
