Computer aided drug discovery (CADD) involves the utilization of computational approaches to discover, develop, and analyze drugs. CADD has become an indispensable tool for drug discovery laboratories to enhance the development process of epigenetic inhibitors aiding the selection, design, and lead identification of novel compounds.
What does CADD include?
Computer-aided drug design or CADD includes many scopes of drug discovery such as computational chemistry, molecular modelling, molecular design and rational drug design. Also, it significantly accelerates the optimization of identified leads. Due to their incredible scope, CADD techniques are gaining popularity in academic institutions as well as drug discovery CROs.
Categorization of CADD types
According to the availability of the 3D structure of the target protein, CADD techniques can be categorised into either of two of the following categories.
● structure-based drug design (SBDD)
● ligand-based drug design (LBDD)
How is the CADD approach is utilised?
4 major CADD approaches are utilised in integrated drug discovery. Refer to the following points for further details.
1. Screen small molecule library: CADD is used to screen the small molecule library against the target using the virtual screening (VS) technique to determine hits/leads.
2. Investigate specificity of the selected hits: CADD is useful to study the specificity of the selected hits from VS using molecular docking in the active site of other known targets.
3. Determining then ADME parameters of the selected hits: CADD aids in predicting ADME specifications of the selected hit using in silico techniques. The promising hits found here are called as lead by drug discovery laboratories.
4. Optimization of the identified leads: CADD approach vastly helps drug discovery CROs to optimize the leads by designing better molecules for synthesis and testing.
IBS: A Drug Discovery CRO Empowered With CADD
Integral Biosciences is a well-reputed drug discovery CRO in India that is empowered with CADD. If one needs expert assistance in identifying novel hits or leads against selected therapeutic targets, IBS is there to help with its CADD capabilities.
With robust computational software and chemistry simulation techniques of CADD available with IBS, one can quicken the process of identifying novel hits or leads and achieve the desired goals faster and efficiently.
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