… number of existing solvents and the necessity for finding new and alternative ones, systematic
methods for the optimal selection and molecular design of solvents become significant for …

… methods and solution techniques, as well … -based methods and techniques, we survey the
current state-of-the-art applications of deep learning to molecular design as a fertile approach …

… applied in drug discovery for the systematic search of novel small molecules with biological
activity usually against a target protein molecule [18]. The backbone of this computational …

… of novel drugs [15], and computer-aided drug design is believed to be an important tool to
achieve the identification of novel … lead molecules against COVID-19 by utilizing natural lead …

… the existing methods for de novo molecular design categorized … forward approach for solving
the de novo molecular design … Such methods formulate the generation of the molecules as …

… methods [65]. Structure-based de novo design method searches novel ligands by using
the 3D structural information of the protein target, which are usually constructed directly in the …

… IMMD (Institute of Medicinal Molecular Design) is a rational drug discovery method using a
proprietary software system for rational drug design. IMMD`s software program like KeyRecep…

… Gani [5] reviewed aspects of product and process design using Computer-Aided
Molecular Design (CAMD) techniques, while Grossmann [6] introduced chemical product …

… (3)The proposal of a genetic algorithm enhanced by a neural network for inverse molecular
design that can avoid convergence and bias molecule generation based on existing data …

… solutes, membranes, and solvents. We present two prediction methods based on the
quantitative structure–activity relationship (QSAR) using traditional machine learning (ML) and …