System and method of predicting biological activities of chemical compound present in a new drug

A method of predicting biological activities or properties of one or more chemical compounds in a new drug, the method comprising:

• receiving, by a processor, a simplified molecular-input line-entry system (SMILES) notation, wherein the SMILES notation is an indicative of a chemical structure of an untested chemical compound present in the new drug;
• executing, by the processor, a pre-trained Natural Language Processing (NLP) model to transform the SMILES notation into a non-sparse matrix;
• and
• executing, by the processor, a trained deep learning model, by passing the non-sparse matrix to the trained deep learning model to predict one or more biological activities and one or more physiochemical properties of the untested chemical compound in the new drug.

A system for predicting biological activities or properties of one or more chemical compounds in a new drug, the system comprising:

• a processor configured to:
• receive a plurality of input datasets, wherein the plurality of input datasets comprises a plurality of simplified molecular-input line-entry system (SMILES) notations associated with a plurality of drugs, wherein each of the plurality of SMILES notations is an indicative of a chemical structure of a chemical compound present in a drug of the plurality of drugs;
• execute a pre-trained Natural Language Processing (NLP) model to transform the plurality of SMILES notations into a plurality of non-sparse matrices, wherein each of the plurality of non-sparse matrices is indicative of one or more biological activities of the chemical compound present in the drug,
• train a deep learning model using the plurality of non-sparse matrices to obtain a trained deep learning model, wherein the trained deep learning model is used to predict one or more biological activities of an untested chemical compound in the new drug when the chemical compound in the drug is subjected to at least one chemical modification to form the new drug.