Computer-Aided Drug Discovery (CADD) is an integrated platform with various in silico tools developed for small molecule drug discovery programs in different stages of early preclinical research from hit identification and selection, hit-to-lead optimization, to clinical candidates. Due to the rapid development of information technology and breakthroughs in computational chemistry in recent years, more and more compounds have been discovered using CADD approaches. According to one study in 2018, almost 30% of the total cost and time invested in developing a new drug can be saved by utilizing CADD services.1 It is anticipated that CADD will play an even larger role in the near future in novel drug discovery programs with the most recent advancement of artificial intelligence and cloud computing that may enable more significant cost saving potential.
Traditional Pharmaceutical R&D: Cost and Timeline
Computer-Aided Drug Discovery (CADD) is an integrated innovation platform for small molecule drug discovery. It has been reported that CADD services can save on the total cost and development time of a new drug by almost 30%.
CADD is also an important innovation platform in small molecule drug discovery. One overwhelming advantage of CADD or rational drug discovery over traditional drug discovery is its capability of aiding structure-based drug design (SBDD), evaluation and optimization in a very quick mode. The quantitative and dynamic analysis of interactions between three-dimensional small molecule structures and their biological targets is a major approach in computer-aided drug discovery. The protein binding site assessment and small molecule binding analysis will help make the hit-to-lead optimization and scaffold hopping more objective and precise. Prior to engaging in time-consuming synthetic chemistry efforts and biology studies of each small molecule, which can take from weeks to months, it is extremely advantageous to first analyze and prioritize target molecules by CADD within minutes to hours. In combination with in silico drug-like property and ADMET calculations, fewer molecules will then need to be synthesized and tested in the preclinical research and development of a new drug.
At BioDuro, we provide comprehensive CADD services and support integrated drug discovery programs for many clients. Various CADD approaches such as state-of-the-art docking tools, homology modeling, three-dimensional pharmacophore and QM/MM conformational analysis, ligand-based quantitative structure activity relationship (QSAR) are applied in an integrated manner with small molecule drug discovery teams. In these efforts, CADD has been proven to be a significant contributor in advancing drug discovery programs to the pre-clinical candidate selection stage.
For more information on how BioDuro can help you, please contact us.
1. Computer-Aided Drug Discovery Services Market, 2018-2030. Roots Analysis, Jun 27, 2018.