The Bertz indices, derived by counting the number of connecting edges of line graphs of a molecule were used in deriving the QSPR models for the physicochemical properties of alkanes. The inability of these indices to identify the hetero centre in a chemical compound restricted their applications to hydrocarbons only. In the present work, a novel molecular descriptor has been derived from the w...

The Three-Dimensional Quantitative Structure-Activity Relationship (3D QSAR) models now have a wide range of applications; however, new methodologies are required due to the complexity in understanding their results. This research presents generalized version quantum similarity field and chemical reactivity descriptors within density functional theory framework. By taking reference compounds, t...

In this study, we introduce semi-supervised machine learning models designed to predict molecular properties. Our model employs a two-stage approach, involving pre-training and fine-tuning. Particularly, our leverages substantial amount of labeled unlabeled data consisting SMILES strings, text representation system for molecules. During the stage, capitalizes on Masked Language Model, which is ...

the fact that the properties of a molecule are tightly connected to its structural  characteristics  is one of the fundamental concepts in chemistry. in this connection,  graph theory has been successfully applied in developing some relationships between topological indices and some thermodynamic properties. so ,  a novel method for computing the new descriptors to construct a quantitative rela...

Structure – odor relationships (SOR) are key issues for the synthesis of new odorant molecules. But, this relation is hard to model, due to limited understanding of olfaction phenomena and the subjectivity of odor quantity and quality as stated in Rossitier’s review (1996). Many molecular descriptors are used to correlate molecule’s odor, but no universal rules emerge in this field. In this pap...

Recently, Cong et al. (2010) published a comprehensive study on the characterization of reductive properties of hexachlorocyclohexanes (HCHs) and dichlorodiphenyltrichloroethane (DDTs) using powdered metallic iron (Fe). Quantum chemical descriptors characterizing different molecular structures and physicochemical properties of the seven tested organochlorine pesticides (4 HCHs and 3 DDTs) were ...