Alexander Hillisch

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Drug-like and lead-like hits derived from HTS campaigns provide good starting points for lead optimization. However, too strong emphasis on potency as hit-selection parameter might hamper the success of such projects. A detailed absorption, distribution, metabolism, excretion and toxicology (ADME-Tox) profiling is needed to help identify hits with a minimum(More)
Protein structure-based drug design has been contributing to the drug discovery process since the early 1990s. Structural knowledge on the exact interactions of drugs with their target proteins has been applied mainly to predict potency changes of chemically modified lead compounds. With the 3D-structural information available today, additional aspects of(More)
In a unique collaboration between a software company and a pharmaceutical company, we were able to develop a new in silico pKa prediction tool with outstanding prediction quality. An existing pKa prediction method from Simulations Plus based on artificial neural network ensembles (ANNE), microstates analysis, and literature data was retrained with a large(More)
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