The invention relates to the technical field of
drug research and development, and discloses a
drug-like molecule screening
system and method based on
deep learning, and the
system comprises a physical and chemical characteristic analysis module which is used for calculating molecular descriptors of compounds and generating a visual
characteristic distribution chart; and the
drug-like molecule screening module integrates a Lipinski rule, a Veber rule, a Ghose rule and a Muegge rule, and supports a user to customize a screening rule. Compound characteristics are comprehensively analyzed through the physical and chemical characteristic analysis module, flexible screening is achieved through the drug-like molecule screening module,
toxicity risks are accurately recognized through the
toxicity assessment module, the affinity assessment module is combined to assess the binding capacity in multiple ways, and the synthesis feasibility assessment module plans an efficient and low-cost synthesis path. The dynamic feedback optimization module continuously improves the
system performance; all the modules work cooperatively, the problems of scattered tools, insufficient precision, low planning efficiency, optimization deficiency and the like in the prior art are effectively solved, the
medicine research and development efficiency is greatly improved, and the research and development risk and cost are reduced.