Background: In silico drug discovery has been proved to be a solidly established
key component in early drug discovery. However, this task is hampered by the limitation of
quantity and quality of compound databases for screening. In order to overcome these obstacles,
freely accessible database resources of compounds have bloomed in recent years. Nevertheless,
how to choose appropriate tools to treat these freely accessible databases is crucial. To
the best of our knowledge, this is the first systematic review on this issue.
Objective: The existed advantages and drawbacks of chemical databases were analyzed and
summarized based on the collected six categories of freely accessible chemical databases from
literature in this review.
Results: Suggestions on how and in which conditions the usage of these databases could be
reasonable were provided. Tools and procedures for building 3D structure chemical libraries
were also introduced.
Conclusion: In this review, we described the freely accessible chemical database resources
for in silico drug discovery. In particular, the chemical information for building chemical database
appears as attractive resources for drug design to alleviate experimental pressure.