Drug Design and Discovery: Theory, Applications, Open Issues and Challenges

Essam H. Houssein, Mosa E. Hosney, Diego Oliva, No Ortega-Sánchez, Waleed M. Mohamed, M. Hassaballah

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

3 Scopus citations

Abstract

Cheminformatics has the major research factors that lead to the importance of similarity measurements for drugs and increase the chemical compound on databases search. The previous method is used for predicting the design of drugs and is comparatively efficient and less weak. Drug design is the process for finding new medications depended on the collected knowledge about a biological target. This chapter introduces several Metaheuristics Algorithms (MA), and Machine Learning (ML) techniques are used to design and discover new drug compounds in Cheminformatics. The balance of exploration and exploitation processes of MA’s are convenient for selecting the significant features as preprocessing to ML step for accomplishing high classification accuracy to the active chemical compound. In consequence, the results of the drug designed aim an optimal compound and enhanced the chemical descriptor.

Original languageEnglish
Title of host publicationStudies in Computational Intelligence
PublisherSpringer Science and Business Media Deutschland GmbH
Pages337-358
Number of pages22
DOIs
StatePublished - 2021
Externally publishedYes

Publication series

NameStudies in Computational Intelligence
Volume967
ISSN (Print)1860-949X
ISSN (Electronic)1860-9503

Keywords

  • Computer-aided drug design; Cheminformatics; Chemical compound databases; Classification; Drug design and discovery; Docking; Metaheuristics algorithms; Machine learning; QSAR; Soft computing

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