Hello, I am in charge of discovering new compound candidates using AI.
Currently, we want to create hundreds of thousands of virtual compounds and then select final candidates through filtering.
I have two questions.
First, is there an architecture that provides information such as molecular weight, pH, PSA, HBA, HBD, etc. when you input SMILES? Also, which document should I refer to when trying to weight each parameter presented above to evaluate the criteria for a good compound?
Second, is there a model that can predict the solubility and toxicity of hypothetical compounds, and especially their synthesis potential?
I would appreciate it if you could reply during your busy time.
sincerely