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Insights into Machine Learning-based approaches for Virtual Screening in Drug Discovery: Existing Strategies and Streamlining Through FP-CADD


Waqar Hussain*, Nouman Rasool and Yaser Daanial Khan   Pages 1 - 10 ( 10 )


Background: Machine learning is an active area of research in computer science by the availability of big data collection of all sorts prompting interest in the development of novel tools for data mining. Machine learning methods have wide applications in computer-aided drug discovery methods. Most incredible approaches to machine learning are used in drug designing, which further aid the process of biological modelling in drug discovery. Mainly, two main categories are present which are Ligand-Based Virtual Screening (LBVS) and Structure-Based Virtual Screening (SBVS), however, the machine learning approaches fall mostly in the category of LBVS.

Objectives: This study exposits the major machine learning approaches being used in LBVS. Moreover, we have introduced a protocol named FP-CADD which depicts a 4-steps rule of thumb for drug discovery, the four protocols of computer-aided drug discovery (FP-CADD). Various important aspects along with SWOT analysis of FP-CADD are also discussed in this article.

Conclusions: By this thorough study, we have observed that in LBVS algorithms, Support vector machines (SVM) and Random forest (RF) are those which are widely used due to high accuracy and efficiency. These virtual screening approaches have the potential to revolutionize the drug designing field. Also, we believe that the process flow presented in this study, named FP-CADD, can streamline the whole process of computer-aided drug discovery. By adopting this rule, the studies related to drug discovery can be made homogeneous and this protocol can also be considered as an evaluation criterion in the peer-review process of research articles.


Machine Learning, Computational Modelling, Drug Discovery, Drug Designing, FP-CADD, Computational Biology


National Center of Artificial Intelligence, Punjab University College of Information Technology, University of the Punjab, Lahore, Center for Professional Studies, Lahore, Department of Computer Science, University of Management and Technology, Lahore

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