ViSAS for Entering Chemical Space: Virtual Screening of Analog Series and Related Advances

26 September 2022, Version 1


The manuscript discusses recent advances on computer-aided drug discovery (CADD) with focus on data-dependent drug discovery. Herein, we do not intend to review the many CADD methodologies comprehensively. Instead, the review discusses progress on selected concepts, methodologies, resources, and applications that are part of multidisciplinary efforts: the manuscript covers advances in artificial intelligence, machine learning, virtual screening, and chemical space including the concept of chemical multiverses, and novel extended similarity methods for chemical space exploration. Throughout the review, we emphasize public resources and open-source code available to the scientific community working in academia and non-profit institutions.


chemical space
computer-aided drug design
compound databases
de novo design
medicinal chemistry
molecular modeling
open science
virtual screening

Supplementary weblinks


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