In silico improvement of drug candidates

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INNOSUISSE

Project number

8194.1;4 LSPP-LS

Project title

In silico improvement of drug candidates

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Category	Text
Short description (English)	In silico improvement of drug candidates
Abstract (English)	The objectives of this collaboration, which is the continuation of the work started two years ago, are a) the furtheroptimization of EphB4 kinase inhibitors from lead compounds to development candidates, and b) the improvement ofBACE inhibitors from hit to lead compounds, i.e. from low-micromolar to nanomolar affinities. Furthermore,methodological improvements will include the treatment of protein flexibility in high-throughput docking and thefurther development of our computer programs for structure-based lead optimization.

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Text

Short description
(English)

In silico improvement of drug candidates

Abstract
(English)

The objectives of this collaboration, which is the continuation of the work started two years ago, are a) the furtheroptimization of EphB4 kinase inhibitors from lead compounds to development candidates, and b) the improvement ofBACE inhibitors from hit to lead compounds, i.e. from low-micromolar to nanomolar affinities. Furthermore,methodological improvements will include the treatment of protein flexibility in high-throughput docking and thefurther development of our computer programs for structure-based lead optimization.