Molecular design strategies are integral to therapeutic progress in drug discovery.
Computational approaches for de novo molecular design have been developed over the …

Artificial intelligence (AI), and, in particular, deep learning as a subcategory of AI, provides
opportunities for the discovery and development of innovative drugs. Various machine …

De novo drug design is a computational approach that generates novel molecular structures
from atomic building blocks with no a priori relationships. Conventional methods include …

De novo design seeks to generate molecules with required property profiles by virtual
design-make-test cycles. With the emergence of deep learning and neural generative …

This work introduces a method to tune a sequence-based generative model for molecular de
novo design that through augmented episodic likelihood can learn to generate structures …

De novo drug design is a stationary way to build novel ligands in the confined pocket of
receptor by assembling the atoms or fragments, while molecular dynamics (MD) simulation …

Deep learning (DL)-based de novo molecular design has recently gained considerable
traction. Many DL-based generative models have been successfully developed to design …

Conspectus One of the simplest questions that can be asked about molecular diversity is
how many organic molecules are possible in total? To answer this question, my research …

In order to better understand the common features present in drug molecules, we use shape
description methods to analyze a database of commercially available drugs and prepare a …

We present an automatic method for docking organic ligands into protein binding sites. The
method can be used in the design process of specific protein ligands. It combines an …