Drug designing and development is an important area of research for pharmaceutical
companies and chemical scientists. However, low efficacy, off-target delivery, time …

Introduction: Artificial intelligence (AI) has inspired computer-aided drug discovery. The
widespread adoption of machine learning, in particular deep learning, in multiple scientific …

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

In the past few years, de novo molecular design has increasingly been using generative
models from the emergent field of Deep Learning, proposing novel compounds that are …

Drug discovery based on artificial intelligence has been in the spotlight recently as it
significantly reduces the time and cost required for develo** novel drugs. With the …

Generative molecular design for drug discovery and development has seen a recent
resurgence promising to improve the efficiency of the design-make-test-analyse cycle; by …

The technology of drug delivery systems (DDSs) has demonstrated an outstanding
performance and effectiveness in production of pharmaceuticals, as it is proved by many …

The application of computational approaches in drug discovery has been consolidated in
the last decades. These families of techniques are usually grouped under the common …

Abstract Structure-based drug design (SBDD) aims to discover drug candidates by finding
molecules (ligands) that bind tightly to a disease-related protein (targets), which is the …

A pervasive challenge in drug design is determining how to expand a ligand─ a small
molecule that binds to a target biomolecule─ in order to improve various properties of the …