[HTML][HTML] Recent advances and applications of deep learning methods in materials science
Deep learning (DL) is one of the fastest-growing topics in materials data science, with
rapidly emerging applications spanning atomistic, image-based, spectral, and textual data …
rapidly emerging applications spanning atomistic, image-based, spectral, and textual data …
Generative models for molecular discovery: Recent advances and challenges
Abstract Development of new products often relies on the discovery of novel molecules.
While conventional molecular design involves using human expertise to propose …
While conventional molecular design involves using human expertise to propose …
Learning subpocket prototypes for generalizable structure-based drug design
Generating molecules with high binding affinities to target proteins (aka structure-based
drug design) is a fundamental and challenging task in drug discovery. Recently, deep …
drug design) is a fundamental and challenging task in drug discovery. Recently, deep …
Fragment‐based drug discovery—the importance of high‐quality molecule libraries
M Bon, A Bilsland, J Bower, K McAulay - Molecular Oncology, 2022 - Wiley Online Library
Fragment‐based drug discovery (FBDD) is now established as a complementary approach
to high‐throughput screening (HTS). Contrary to HTS, where large libraries of drug‐like …
to high‐throughput screening (HTS). Contrary to HTS, where large libraries of drug‐like …
[HTML][HTML] Deep generative design with 3D pharmacophoric constraints
Generative models have increasingly been proposed as a solution to the molecular design
problem. However, it has proved challenging to control the design process or incorporate …
problem. However, it has proved challenging to control the design process or incorporate …
Molecule generation for target protein binding with structural motifs
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 …
problem in structure-based drug design. Although deep generative models and geometric …
Zero-shot 3d drug design by sketching and generating
Drug design is a crucial step in the drug discovery cycle. Recently, various deep learning-
based methods design drugs by generating novel molecules from scratch, avoiding …
based methods design drugs by generating novel molecules from scratch, avoiding …
[HTML][HTML] 3D molecular generative framework for interaction-guided drug design
Deep generative modeling has a strong potential to accelerate drug design. However,
existing generative models often face challenges in generalization due to limited data …
existing generative models often face challenges in generalization due to limited data …
Functional-group-based diffusion for pocket-specific molecule generation and elaboration
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 …
molecules given the pockets' structures of target proteins. Most of them are {\em atom-level …
ACFIS 2.0: an improved web-server for fragment-based drug discovery via a dynamic screening strategy
XX Shi, ZZ Wang, F Wang, GF Hao… - Nucleic Acids …, 2023 - academic.oup.com
Drug discovery, which plays a vital role in maintaining human health, is a persistent
challenge. Fragment-based drug discovery (FBDD) is one of the strategies for the discovery …
challenge. Fragment-based drug discovery (FBDD) is one of the strategies for the discovery …