Yusuf Isyaku, Adamu Uzairu, Sani Uba
2019 The Journal of Engineering and Exact Sciences  
An insilico study was carried out on a series of thirty-five (35) sulfonyl-containing compounds for their antifungal activities against Botrytis Cinerea fungi using QSAR techniques. Using Spartan 14 molecular modelling software to draw the molecular structure of the compounds, the DFT/B3LYP/6-31G* quantum method of the software was used in optimizing the drawn compounds. The optimized compounds of the dataset were then underbring into PaDEL-Descriptor software for their molecular descriptors
more » ... culation. The calculated PaDel-descriptors were then subjected to data-Pretreatment and later splitted into 70% training set and 30% test set. The model was generated using the training set and the test set for the validation of the model built. Using Genetic Function Algorithm (GFA) the model was developed. Four models were developed in which model 1 was chosen as the optimum model with good statistical parameters; R 2 = 0.954, R 2 adj =0.941, cross validation R 2 / Q 2 cv = 0.888 and R 2 pred = 0.839. The model proposed was found to be stable, robust and showed a good internal and external validation. Other statistical analysis such as mean effect, variance inflation factor (VIF), Williams plot among others were also carried out for the applicability domain of the model. k e y w o r d s QSAR 2-substituted Sulfonamides Fungicides
doi:10.18540/jcecvl5iss3pp0283-0290 fatcat:4ymanohglzd67daixiigoomgz4