Certara to Distribute Leading Software for Predicting Off-Target Effects of Small Molecules developed by Chemotargets, the first spin-off company of IMIM

Certara, a leading provider of software and services to improve productivity and decision-making from drug discovery through clinical development, announced that it will be the exclusive provider of Chemotargets software for predicting the off-target pharmacology of small molecules. Chemotargets has spent the last several years developing and validating a ligand-based approach to predict the affinity profile of a small molecule across a list of thousands of protein targets. The program suite works as an open system that allows for creating customized ligand-based target models with all pharmacological data available by the user (public, commercial, and/or proprietary) that can then process millions of small molecules (real or virtual) in a highly efficient manner. The predicted affinity profiles of small molecules can subsequently be used to anticipate the likely side effect profile linked to off-target pharmacology.

Chemotargets emerged in 2006 as a spin-off company of the Chemogenomics Laboratory of GRIB led by Dr. Jordi Mestres.“In the last few years, it has been shown that our perception of drug selectivity has been historically biased by the limited amount of pharmacological data available; having a computational tool that allows for extending the currently known target affinities with additional predicted off-target affinities is a means to having a more realistic picture of how drugs may actually exert their action,” said Dr. Mestres. “In addition to that, it has been recently shown also that drugs having similar side effect profiles tend to bind to common targets; thus, identifying small molecules having similar target profiles to drugs may help anticipating common side effects. We are excited about this distribution agreement with Certara that will allow their customer base to get access to a wider range of modeling and predictive tools for systems drug discovery and development.”

“The extraordinary and broad range of benefits for drug discovery of improving the ability to predict off-target effects is motivating much meritorious research activity, and Chemotargets is clearly leading these efforts,” said Dr. Richard Cramer, Chief Scientific Officer of Certara. “The resulting Chemotargets technology is particularly distinguished by its extensive validation, both retrospective and prospective, as well as its broad chemical and biological scope, its speed, and packaging that is both robust and adaptable.”

“Certara is pleased to be a trusted partner of Chemotargets,” said James Hayden, Senior Vice President of Sales and Marketing for Certara. “Chemotargets’ approach to off-target pharmacology is representative of the current state-of-the art in the field. The particular ability to augment public ligand-based target models with other commercial and proprietary pharmacological data available offers a significant competitive advantage to our customers. Additional modules will be offered in subsequent releases to cover all aspects of systems drug discovery and development.”

The Chemotargets software represents another Certara tool to support the rapidly growing field of translational science, aimed at improving productivity in drug development by making informed decisions on drug optimization earlier in the development process.

About Certara

Certara is dedicated to improving human health through a broad spectrum of software products and services, from molecular discovery through clinical development, with special focus on supporting translational approaches to drug development. Certara unites Tripos ( and Pharsight Corporation ( Tripos provides innovative scientific software solutions and services enabling life science researchers to improve the efficiency of molecular discovery. Pharsight provides software and consulting services to improve productivity and decision-making in preclinical and clinical drug development.

About Chemotargets

Chemotargets is dedicated to providing solutions for systems drug discovery. Its currently available target profiling module processes small molecules against ligand-based models of 4,819 protein targets from all main protein families of therapeutic relevance, including 2,790 enzymes, 217 G protein-coupled receptors, 401 transporters and ion channels, and 40 nuclear receptors. Based on the predicted target profile, a side-effect profiling module will be soon made available to anticipate potential adverse drug reactions linked to off-target pharmacology. In addition, our platform is being exploited through contract research agreements with pharmaceutical and chemical partners aiming at (i) designing chemical libraries directed to particular sets of disease-related targets or entire protein families, (ii) identifying new chemical entities with customized affinity profiles (hit identification), and (iii) identifying potential off-targets at which compounds designed for a particular target may have residual affinity (target fishing).

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