![]() In this context, computer-assisted drug design is a valuable and promising tool in rational drug design and discovery pipeline and plays an important role in pharmaceutical research by reducing the costly failures of drug candidates in clinical trials. Its fundamental principle lies in logical reasoning before synthesizing any therapeutic agent for the evaluation. Today, attempts have been focused on rational drug design. Previously, drugs have been discovered either by identifying chemicals by trial-and-error or by serendipity. It has been estimated that of 9.000-10.000 new chemical entities identified or synthesized, one can reach the market within an average time of 16 years. Drug discovery is a patient-oriented, complex, and time consuming process associated with spending huge amount of investment and involves many experts from different disciplines such as biology, biochemistry, pharmacology, mathematics, computing and molecular modeling. According to the side effects being reported in clinic, finding novel drugs with minimum toxicity is always a need. ![]() Therefore, administration of safe and effective drugs is necessary. At the end, several successful cases where QSAR studies were used extensively are presented.ĭrugs are vital, essential, and inevitable part of our life which is always being threatened by different diseases. This chapter overviews QSAR modeling steps by introducing molecular descriptors, mathematical model development for relating biological activities to molecular structures, and model validation. One of the methods used from very early days of rationalizing the drug design approaches is Quantitative Structure-Activity Relationship (QSAR). Although this approach is still in use in advanced format, computational methods are an indispensable component of modern drug development projects. Traditionally, to find a drug many ligands were synthesized and evaluated for their effectiveness using suitable bioassays and if all other drug-likeness features were met, the candidate(s) would possibly reach the market. One of the important tools used in the advanced drug development pipeline is computer-aided drug design. AbstractThe need for the development of new drugs to combat existing and newly identified conditions is unavoidable. ![]()
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