In Silico Models for Drug Discovery

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Discovery of new therapeutics is a very challenging, expensive and timeconsuming process.

In Silico Models for Drug Discovery | Sandhya Kortagere | Springer

With the number of approved drugs declining steadily combined with increasing costs, a rational approach is needed to facilitate, expedite and streamline the drug discovery process. In this regard computational methods are playing increasingly important roles, largely assisted by developments in algorithms and greatly increased computer power. For virtual screening, Evotec has access to multiple methods using the best of-breed commercial software. Chemogenomics and ortholog approaches are also available to our client and provide a good starting point for identifying novel active compounds.

Evotec has licensed LeadIT and Spark for scaffold hopping but also has a number of in-house tools using structure merging and vector placement algorithms.


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The hits identified from screening require expansion to provide evidence of SAR. Evotec also uses predictive pharmacology so the molecules that possess a similar target pathway signature can be identified.

Chemical databases

Library design, statistical analysis and virtual chemistry tools can be used to design the most information rich set of molecules for synthesis. Evotec possesses significant expertise in QM guided structure-based drug design using the fragment molecular orbital FMO approach. FMO calculates the strength of interaction between protein residues and ligand atoms to accurately pinpoint the drivers of molecular affinity.

Drug Discovery, Biotech, and AI with Alex Zhavoronkov, CEO, Insilico Medicine (CXOTalk #327)

Designing molecules for the clinic balances the multiple dimensions of medicinal chemistry and pharmacology. Molecular dynamics closely follow target conformation over time. Such simulations can be carried out for protein ligand complexes with solvent and membrane systems.


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The larger the system, the more the computing power needed and the longer the calculation some can take weeks. These hardware. These include off-target activities, metabolism issues and suboptimal compound physico- chemical properties.