Open Access Open Access  Restricted Access Subscription or Fee Access

A comprehensive analysis of pharmaceutical compound utilization in the context of molecular docking

Rutuja Dashrath Chougule


Drug design is a longstanding and complex medical science. There have been many successes in drug development since the late 19th century, when Emil Fisher suggested that the interaction between drugs was similar to a key and a lock. Drug development has increasingly evolved into qualitative research integrated with theoretical and practical methods. Drug development is no w the best path to drug discovery. It uses the latest advances in science andtechnology and incorporates them into its extensive arsenal of methods and tools to achieve its main goal: to discover effective, unique, nontoxic, safe and effective medicine  


Drug design, drug discovery and development, QSAR, molecular docking, molecular dynamics, virtual analysis

Full Text:



Drugs@FDA Glossary. US Food and Drug Administration; Silver Spring, MD, USA: 2022. [Google Scholar]

Molecular tswvyim kawm series. Synergix Ltd; Singapore: 2012. [Google Scholar]

Young D.C., editor. Computational drug design. John Wiley and Sons; Hoboken, NJ, USA: 2009. Substances that form good molecules; s. 9-39. [Google Scholar]

Rowland M., Tozer T.N., editors. Clinical Pharmacokinetics and Pharmacodynamics. Fourth edition. Lippincott Williams Wilkins; Baltimore, MD, USA: 2011. Key words and abstract; s. 17-45. [Google Scholar]

Sinha S., Warhola D., editors. Pharmaceutical Medicine and Translational Clinical Research. Elsevier; Amsterdam, Netherlands: 2018. Drug discovery and development: overview. [Google Scholar] 6. Hughes J.P., Rees S., Kalindjian S.B., Philpott K.L. Principles of early drug discovery. Br. J. Pharmacol. 2011;162:1239–1249. Doi: 10.1111/j.1476-5381.2010.01127.x. [PMC free article] [PubMed] [CrossRef] [Google Scholar]

Facts set the Fundamentals. FactSet Research Systems, Inc.; Connecticut, USA: 2021. [Google Scholar]

DiMasi JA, Grabowski HG, Hansen RW. Innovation in the pharmaceutical industry: New estimates of R&D costs. J. Health. 2016; 47:20-33. [PubMed] [Google Scholar]

McGrail S. Key differences between small molecule, biologic drug development. Pharma News Intelligence. Aug 20, 2021. [(accessed on 20 February 2022)]. Available online:

Doytchinova I., Atanasova M., Valkova I., Stavrakov G., Philipova I., Zhivkova Z., Zheleva-Dimitrova D., Konstantinov S., Dimitrov I. Novel hits for acetylcholinesterase inhibition derived by docking-based screening on ZINC database. J. Enzym. Inhib. Med. Chem. 2018;33:768–776. Doi: 10.1080/14756366.2018.1458031. [PMC free article] [PubMed] [CrossRef] [Google Scholar]

Prentis R.A., Lis Y., Walker S.R. Pharmaceutical innovations in seven British pharmaceutical companies (1964-1985) J. Crean. Pharmacist. 1988; 25:387-396. Doi:10.1111/j.1365-2125.1988.tb03318.x. [PMC free article] [PubMed] [CrossRef] [Google Scholar]

I am T.A. The role of chance in drug discovery. Clinical Dialogue. Neuroscience. 2006; 8:335–344. [PMC free article] [PubMed] [Google Scholar]

Cheng M. Hartmann Stahelin (1925-2011) and the controversial history of Cyclosporine A. Clin. Changes. 2013; 27:326–329. Doi: 10.1111/ctr.12072. [PubMed] [Crossref] [Google Scholar]

Guo Z. Adaptation of natural products for medical use. Journal of Pharmaceutical Sciences. Crime. B.2017; 7:119–136. Doi: 10.1016/j.apsb.2016.06.003. [PMC free article] [PubMed] [CrossRef] [Google Scholar]

Montinari MR., Minelli S., De Caterina R. The first 3500 years of history of aspirin – a brief summary. Blood vessels. Pharmacist. 2019; 113:1–8. Doi: 10.1016/j.vph.2018.10.008. [PubMed] [Cross reference] [Google Scholar]

Roberts C.J. Klinik farmakokinetik ntawm ranitidin. Ha mafya. Farmakokinetik. 1984; 9:211-221. PIB: 10.2165/00003088-198409030-00003. [PubMed] [Crossref] [Google Scholar]

Meier J. Comparison of the pharmacokinetics of pindolol and other beta-adrenoceptor blockers. Yes. Heart J. 1982; 104: 364-373. PIB: 10.1016/0002-8703(82)90127-2. [PubMed] [Crossref] [Google Scholar]

Schuychter UK. Virtual screening of drug libraries. Nature. 2004; 432: 862–865. Doi: 10.1038/nature03197. [PMC tsab xov xwm pub dawb] [PubMed] [CrossRef] [Google Akademik]

Butkiewicz M., Wang Y., Bryant S.H., Lowe E.W., Jr., Weaver DC, Meiler J. PubChem deposundan yüksek verimli tarama analizi veri seti. Medicine. Don’t notice. In 2017; 3: 1. PIB: 10.21767/2470-6973.100022. [PMC free article] [PubMed] [CrossRef] [Google Scholar]

Smith A. Drug discovery reviews: key issues. Nature. 2002; 418:453–455. Doi: 10.1038/418453a. [PubMed] [Crossref] [Google Scholar]

Bentley R. Differences in discovery; Prontosil (hence sulfa) and penicillin (hence beta-lactam) J. Ind. Microbiol. Biotechnology. 2009; 36:775–786. DOI: 10.1007/s10295-009-0553-8. [PubMed] [Cross reference] [Google Scholar]

Wold S., Gelada P., Esbensen K., Öhman J. Multiway principal components and PLS-analysis. J. Chemometr. 1987;1:41–56. doi: 10.1002/cem.1180010107. [CrossRef] [Google Scholar]

Mitchell J.B. Machine learning methods in chemoinformatics. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2014;4:468–481. doi: 10.1002/wcms.1183. [PMC free article] [PubMed] [CrossRef] [Google Scholar]

Hessler G., Baringhaus K.-H. Artificial Intelligence in Drug Design. Molecular. Year 2018; 23:2520. Doi: 10.3390/molecules 23102520. [PMC free article] [PubMed] [CrossRef] [Google Scholar]

Schneider P., Walters W.P., Plowright A.T., Sieroka N., Listgarten J., Goodnow R.A., Jr., Fisher J., Jansen J.M., Duca J.S., Rush T.S., et al. Rethinking drug design in the age of artificial intelligence. Nat. Rev. Drug Discovery. 2020; 19:353–364. Doi: 10.1038/s41573-019-0050-3. [PubMed] [Crossref] [Google Scholar]

Paul D., Sanap G., Shenoy S., Kalyane D., Kalia K., Tekade R.K. Artificial intelligence in drug discovery and development. Chemical discovery. Today. 2021; 26:80–93. Doi: 10.1016/j.drudis.2020.10.010. [PMC free article] [PubMed] [CrossRef] [Google Scholar



  • There are currently no refbacks.

Copyright (c) 2024 Research & Reviews: A Journal of Bioinformatics