Chemoinformatics as a Theoretical Chemistry Discipline

@article{Varnek2011ChemoinformaticsAA,
  title={Chemoinformatics as a Theoretical Chemistry Discipline},
  author={Alexandre Varnek and Igor I. Baskin},
  journal={Molecular Informatics},
  year={2011},
  volume={30}
}
Here, chemoinformatics is considered as a theoretical chemistry discipline complementary to quantum chemistry and force‐field molecular modeling. These three fields are compared with respect to molecular representation, inference mechanisms, basic concepts and application areas. A chemical space, a fundamental concept of chemoinformatics, is considered with respect to complex relations between chemical objects (graphs or descriptor vectors). Statistical Learning Theory, one of the main… 
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75 Citations
Highly Influential Citations
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Background Citations
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Methods Citations
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75 Citations

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Machine learning in chemoinformatics and drug discovery.
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TLDR
This work focuses on three major aspects: exploration of the chemical space of natural products to identify bioactive compounds, with emphasis on drug discovery; assessment of the toxicity profile of natural Products; and diversity analysis of natural product collections and the design of chemical collections inspired by natural sources.
Approaches for enhancing the analysis of chemical space for drug discovery.
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Molpher is an open-source software framework for the design of virtual chemical libraries focused on a particular mechanistic class of compounds that produces a path of structurally-related compounds through a process the authors term ‘molecular morphing’.
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TLDR
A synopsis of the history of data-driven modeling in organic chemistry and the terms used to describe these endeavors is provided and a timeline of the steps that led to its current state is included.
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In this review, the combination of chemical genetics and diversity-oriented synthesis to identify new chemotypes as hit compounds in chemical biology and drug discovery is reported, giving an overview of basic concepts and selected case studies.
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