Biofilm-associated bacterial infections attributed to multifactorial antimicrobial resistance
have caused worldwide challenges in formulating successful treatment strategies. In search …

In the process of drug discovery, drug-induced liver injury (DILI) is still an active research
field and is one of the most common and important issues in toxicity evaluation research. It …

Background Drug design is a challenging and important task that requires the generation of
novel and effective molecules that can bind to specific protein targets. Artificial intelligence …

We present SPOTLIGHT, a proof-of-concept for a method capable of designing a diverse set
of novel drug molecules through a rules-based approach. The model constructs molecules …

Ensuring that computationally designed molecules are chemically reasonable is at best
cumbersome. We present a molecule correction algorithm that morphs invalid molecular …

Computer-aided drug design offers the potential to dramatically reduce the cost and effort
required for drug discovery. While screening-based methods are valuable in the early …

Structure-based drug design aims at generating high affinity ligands with prior knowledge of
3D target structures. Existing methods either use conditional generative model to learn the …

Nef is a small accessory protein pivotal in the HIV-1 viral replication cycle. It is a
multifunctional protein and its interactions with kinases in host cells have been well …

Currently, the field of structure-based drug design is dominated by three main types of
algorithms: search-based algorithms, deep generative models, and reinforcement learning …

Recent advances in applying deep generative learning to molecular design have led to a
large number of novel approaches to the targeted generation of molecules towards specific …