The software, EA-Inventor, veers away from traditional de novo molecular design programs, modifying R-groups around a fixed scaffold or to invent new scaffolds for lead discovery, lead exploration, and "lead hopping" applications in drug development strategies.
EA-Inventor employs an 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 so as to optimise a user-specified scoring function.
Bryan Koontz, CEO of Optive told Drug Researcher.com: "Existing de novo software packages are very limited in what they can do and often force the user into a 'one-size-fits-all' paradigm that flies in the face of the challenges drug researchers face when trying to discover novel compounds for a variety of different therapeutic areas."
The features of EA-Inventor make it unique amongst rival products on the market, which include: software from De Novo Pharma, Ludi from Accelrys, and LeapFrog from Tripos.
EA-Inventor, which has been in development for four years, features a broad palette of mutation operators, which provide fine-grained control over how structures are mutated/changed, leading to the faster evolution of desired, and chemically sensible structures.
Unlike other de novo design products, which require built-in, proprietary, one-size-fits-all scoring functions, EA-Inventor works with external scoring function, including third-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.
Koontz commented: "Three important aspects of EA-Inventor give it its edge. Its use with ANY external scoring function, its broad palette of mutation operators, and its multiplatform distributed computing of the program and the scoring functions."
He added: "Customers include companies involved in drug discovery, including major pharma and biotechs companies find EA-Inventor's ability to work with external, ligand-based scoring functions reduces discovery cycle times and synthesises higher-quality lead compounds, achieving a more predictable discovery and development process."
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.
The software is now available with pricing set on a per-workstation or per-server basis.