Fragment-based drug discovery has been an effective paradigm in early-stage drug
development. An open challenge in this area is designing linkers between disconnected …

Fragment-based drug discovery is a widely used strategy for drug design in both academic
and pharmaceutical industries. Although fragments can be linked to generate candidate …

In this work, we present Link-INVENT as an extension to the existing de novo molecular
design platform REINVENT. We provide illustrative examples on how Link-INVENT can be …

Rational compound design remains a challenging problem for both computational methods
and medicinal chemists. Computational generative methods have begun to show promising …

Designing 3D ligands within a target binding site is a fundamental task in drug discovery.
Existing structured-based drug design methods treat all ligand atoms equally, which ignores …

Designing ligand molecules that bind to specific protein binding sites is a fundamental
problem in structure-based drug design. Although deep generative models and geometric …

In recent years, AI-assisted drug design methods have been proposed to generate
molecules given the pockets' structures of target proteins. Most of them are {\em atom-level …

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 …

Structure-based drug design (SBDD) aims to design small-molecule ligands that bind with
high affinity and specificity to pre-determined protein targets. In this paper, we formulate …

Recent advancements in deep learning-based modeling of molecules promise to accelerate
in silico drug discovery. A plethora of generative models is available, building molecules …