It doesn't matter how slowly I go as long as I don't stop.
New era for quantitative drug discovery and protein design has arrived through Quantum Mehcanics and Machine Learning. I will take the lead and expand the possibilities of quantitative computer-aided drug discovery and protein design through quantum mechanics and machine learning.
The future is here!
It's just not widely distributed yet.
Bioinformatics
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It provides a set of compounds by analyzing and selecting potential hit molecules from large databases or even scratch.
It optimizes molecules from the first hits with/without structural similarity by quantitatively analyzing structure-activity relationship.
It predicts ADME-T characteristics of small molecules and suggests new derivatives with better ADME-T profiles than original.
It provides a set of variants for optimizing enzymatic activity, binding affinity, selectivity, protein expression, thermal stability, proteolytic stability, aggregation, and so on.
It optimizes proteins for better activity and thermal stability by quantitative structure-activity relationship and machine learning.
It predicts many properties of the target proteins such as proteolytic cleavage site, immunogenic site, aggregation site, nonspecficity of single-chain fragment variables, isoelectric points, and so on.