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Found 3 papers, 1 papers with code
Docking-based generative approaches in the search for new drug candidates
Despite the great popularity of virtual screening of existing compound libraries, the search for new potential drug candidates also takes advantage of generative protocols, where new compound suggestions are enumerated using various algorithms.
Low cost prediction of probability distributions of molecular properties for early virtual screening
While there is a general focus on predictions of values, mathematically more appropriate is prediction of probability distributions: with additional possibilities like prediction of uncertainty, higher moments and quantiles.
We Should at Least Be Able to Design Molecules That Dock Well
To close this gap, we propose a benchmark based on docking, a popular computational method for assessing molecule binding to a protein.
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