Computer Aided Drug Design and Computer-Assisted Techniques

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Computer-Aided Drug Design (CADD) and Computer-Assisted Techniques which are techniques employed in the safe delivery of drugs. Often, it is known that drug discovery and drug development are not only time-consuming but also resource-consuming processes. In response to this, the pharmaceutical industry, as well as regulatory agencies, are actively involved in the development of computer-assisted techniques. Unlike the traditional methods, the techniques help to improve efficiency, minimize cost, and effectiveness of drug discovery and also the process of drug development (Barakat, 2014, p.1). Further, the computer-assisted technique is also expected to help increasing predictability and reduction of the use of animals. One way of streamlining drug design, drug discovery, drug development and optimization, is to employ computational methods to both the combined biological and chemical space. The use of the computer power is gaining popularity. In silico (or computer-aided design) is being employed in the biomedical field to accelerate and facilitate a number of processes such as hit identification, optimization of the absorption, hit-to-lead selection, metabolism, distribution, toxicity profile, and excretion and thus, it helps in avoiding safety issues. Some of the most commonly used computer-assisted techniques include the structure-based type of drug design (also known as drug-target docking), ligand-based type of drug design, quantitative structure-property relationships, and quantitative structure-activity. Ligand-based drug design also known as pharmacophore is a 3-Diminsional spatial arrangement chemical components which are necessary for biological activities. With technological advancement and evolution, the power of CADD is expected to grow.

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CADD entails the use of the power of the computer to not only streamline discovery of drug but also to streamline the development process. The sequence of steps in CADD involve beginning with target identification, structure determination, biological assays, synthetic chemistry, and finally clinical trials (Kore et al., 2012, p.139-148). The technique relies on the biological as well as chemical information carried in the ligands or targets in order to identify as well as optimize the new drugs. It also involves the design of certain filters (in silico) used to eliminate compounds with unwanted properties and select only the most desired candidates. Some of the undesirable properties eliminated in the process include poor Absorption and/or poor activity, excretion, distribution, toxicity, and metabolism. The developments in CADD and other computer-assisted techniques has witnessed rapid development due to the advances made in the hardware and software of computational sophistication and power, increasing the pool of publicly available data for target protein structures, and identification of desired molecular targets. CADD is being employed to identify select leads (candidates which possess the higher chance to undergo further evaluation), hits (active candidates for the drug), and also to optimize leads. In this context, CADD, and other computer-assisted techniques are used to transform biological active compounds into desired drugs by modifying their pharmaceutical, pharmacokinetic, and physicochemical properties. Virtual screening is utilized in the discovery of new candidate of the drug a variety of chemical scaffolds by searching private, commercial, or database of the 3D chemical structure. The idea is to narrow down the size of chemical space to give way for more emphasis on more promising drug candidates for not only lead discovery but also lead optimization. The major objective is to enrich a sample of molecules with properties which are desirable (which can be lead-like, drug-like, or active) and subsequently do away with compounds with properties which are undesirable (which can be poor PK/ADMET, inactive, toxic, or reactive). Stated otherwise, modeling by means of in silico is employed to reduce significantly resources and time requirements of not just biological testing but also chemical synthesis (Kapetanovic, 2008, p.165-176).


Barakat, K., 2014. Computer-aided drug design. Journal of Pharmaceutical Care & Health Systems, 1, pp.2376-0419.

Kapetanovic, I.M., 2008. Computer-aided drug discovery and development (CADDD): in silico-chemico-biological approach. Chemico-biological interactions, 171(2), pp.165-176.

Kore, P.P., Mutha, M.M., Antre, R.V., Oswal, R.J. and Kshirsagar, S.S., 2012. Computer-Aided drug design: an innovative tool for modeling. Open Journal of Medicinal Chemistry, 2, pp.139-148

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