R. Ani^1,*, O. S. Deepa², B. R. Manju¹

Computer Systems Science and Engineering, Vol.47, No.3, pp. 3033-3048, 2023, DOI:10.32604/csse.2023.033807

Abstract The drug development process takes a long time since it requires sorting through a large number of inactive compounds from a large collection of compounds chosen for study and choosing just the most pertinent compounds that can bind to a disease protein. The use of virtual screening in pharmaceutical research is growing in popularity. During the early phases of medication research and development, it is crucial. Chemical compound searches are now more narrowly targeted. Because the databases contain more and more ligands, this method needs to be quick and exact. Neural network fingerprints were created more effectively than the well-known… More >

Yonghong Liu¹, Muhammad Waheed², Umair Saleem³, Muhammad Kamran Jamil^4,*, Muhammad Naveed⁵, Mohammad Reza Farahani⁶

CMES-Computer Modeling in Engineering & Sciences, Vol.136, No.2, pp. 1899-1916, 2023, DOI:10.32604/cmes.2023.025071

Abstract L-valine is a glycogen-type amino acid regarded among the necessary mammalian amino acids. This is an amino acid that is essential for protein synthesis. N-salicylidene-L-valine is gaining a lot of attention because of its unique structure and increased catalytic and cytotoxic activity. We explore the chain of supramolecular dialkyltin N-salicylidene-L-valine complexes 2, 3, and 4 to learn more about this structure and its features regarding topological indices. We computed the first and second Randić index, harmonic index, sum-connectivity index, atom-bond-connectivity index, geometric arithmetic index and reduced reciprocal Randić index of Supramolecular Chain of Different Complexes of N-Salicylidene-L-Valine. Furthermore, we present… More >