Yaseen Gigani - School of Biosciences, Apeejay Stya University, Gurgaon, India
Swati Gupta - School of Pharmaceutical Sciences, Apeejay Stya University, Gurgaon, India
Andrew Lynn - School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi, India
Kamlesh Asotra - School of Biosciences, Apeejay Stya University, Gurgaon, India

In this work, we present the first comprehensive molecular field analysis of patent structures on how the chemical structure of drugs impacts the biological binding. This task was formulated as searching for drug structures to reveal shared effects of substitutions across a common scaffold and the chemical features that may be responsible. We used the SureChEMBL patent database, which provides search of the patent literature using keyword-based functionality, as a query engine. The extraction of data of the BKCa channel openers and aligning them for molecular field similarity with newly designed structures did provide a probable validation method with accurate values. Therefore, in an attempt to increase the true positives, we report a procedure that functions on a multiple analyses modeled on molecular field similarity and common sub-structural search with consensus scoring and high confidence values to obtain greater accuracy during conventional virtual screening.

BKCa channel, molecular field alignment, sureChEMBL, chemical curation