Impact and Challenges of Chemoinformatics in Drug Discovery

Pochi R. Subbarayan

doi:10.1016/B978-0-12-801559-9.00007-7

Impact and Challenges of Chemoinformatics in Drug Discovery

Pochi R. Subbarayan

Medicine

Research output: Chapter in Book/Report/Conference proceeding › Chapter

Abstract

The last decade has witnessed the integration of systems biology and Chemoinformatics datasets. Many open source and commercial programs have streamlined drug discovery research efforts. In this chapter, we report the predictive accuracy of PASS and MetaDrug, two commercial Chemoinformatics programs, in deciphering biological activity of the test compound PE3. Both programs identified PE3 as an antineoplastic and antiviral agent. PASS recognized PE3 as a photosensitizer with a high degree of confidence, while MetaDrug failed to determine this important property. Overall, PASS predicted the biological properties of PE3 better than MetaDrug. At present, no single Chemoinformatics program can conclusively predict the biological activity spectrum of new chemical entities (NCEs). Therefore, we recommend using several Chemoinformatics programs and experimental data to predict drug-like properties of NCEs. Such an approach may accelerate drug discovery.

Original language	English (US)
Title of host publication	Artificial Neural Network for Drug Design, Delivery and Disposition
Publisher	Elsevier Inc.
Pages	141-152
Number of pages	12
ISBN (Print)	9780128015599
DOIs	https://doi.org/10.1016/B978-0-12-801559-9.00007-7
State	Published - Jan 1 2016

Keywords

Natural products
Shotgun approach to drug discovery
Systematic drug discovery efforts
Systems biology
Target deconvolution
Virtual screening

ASJC Scopus subject areas

Medicine(all)
Pharmacology, Toxicology and Pharmaceutics(all)

Access to Document

10.1016/B978-0-12-801559-9.00007-7

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Subbarayan, P. R. (2016). Impact and Challenges of Chemoinformatics in Drug Discovery. In Artificial Neural Network for Drug Design, Delivery and Disposition (pp. 141-152). Elsevier Inc.. https://doi.org/10.1016/B978-0-12-801559-9.00007-7

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