Databases in Drug Design
Siddharth Yadav, Atul Bhardwaj, Puniti Mathur · Apple Academic Press eBooks · 2024
Drug design is the process of developing novel molecules with the potential to appropriately modulate a biological target. Drug designing is a cost, labor, and time-intensive endeavor with high chances of failure throughout the process. Computer-Aided Drug Design (CADD) aims to reduce such failures, especially during earlier stages. CADD refers to the usage of various computational techniques on biochemical data to identify molecules with the potential to regulate bioactivity. This requires the availability of large amounts of data which must be stored efficiently to aid the drug design process. Hence, biological databases with their storage and retrieval capabilities are quintessential to the drug design and development process. Biological databases are characterized based on the information they provide, such as biological targets, chemical entities, biological sequences, three-dimensional structures, metabolomics data, etc. This huge amount of data can be leveraged to develop and test various hypotheses computationally before embarking on the experimental route. This significantly reduces the chances of late-stage failure of a potential drug candidate. The rapid increase in biochemical data generation with the advent of techniques, such as high-throughput sequencing, large-scale proteomics, tissue-wide metabolomics, etc., have provided the necessary impetus for database development. Many of these databases are in the public domain which enhances the prospects of their usability. The progressive increase in cross-referencing between databases has further added to their applicability. Consequently, an understanding and awareness of various database resources is crucial for the researcher involved in the process of drug design.