Significance of Molecular Surfaces and Different Visualization Tools in Drug Designing
Om Silakari, Himanshu Verma, Shalki Choudhary · International Journal of Quantitative Structure-Property Relationships · 2019
Molecular surfaces have comprehensive utility in the field of drug discovery. A deeper insight into different aspects of molecular surfaces is essential for the researchers to successfully identify a lead molecule with excellent pharmacokinetic profile. Therefore, the concept of molecular surfaces cannot be overlooked when designing a novel molecule. This is a better approach to correlate molecular surfaces with binding interaction, binding affinity, and their orientation, which in turn might produce information about the probable pharmacological potential. A profound knowledge of surface properties may provide more selective drugs in return, especially for the treatment of diseases where selectivity is the major issue associated with pathological conditions. This review sheds light on the various types of molecular surfaces, different visualization tools and their application in rationale drug designing. Moreover, this report also discloses the forthcoming perspectives of molecular surfaces that may create new ideas to deal with drug selectivity issues.