Cheminformatic Analysis of Natural Products

Natural products (NPs) and their derivatives make up about 25% of the drugs used today. NPs have been used as modeling for design bioactive chemical compound by insertion of scaffold fragments from NPs. The ten databases of NPs were obtained from ZINC5 at http://zinc15.docking.org and were analyzed in yours drug-likeness properties with the MOE 2018 and Datawarrior program. Chemoinformatic characterization of 30,642 NPs comprehend the updating of the Upma databases, which showed a very similar distribution in their physicochemical properties with the rest of the data set evaluated. The analysis by principal components show an overlap in the chemical space in these databases. The chemotypes were calculated with the Murcko method indicated a low proportion of scaffold fragment (25%) of the total compounds unique. Also, have a lower proportion of chiral carbons and atoms with sp3 hybridization while the flexibility data showing a high structural rigidity and molecular complexity.