Application of fragment-based drug discovery to versatile targets

Q Li - Frontiers in molecular biosciences, 2020 - frontiersin.org
Fragment-based drug discovery (FBDD) is a powerful method to develop potent small-
molecule compounds starting from fragments binding weakly to targets. As FBDD exhibits …

Concepts and core principles of fragment-based drug design

P Kirsch, AM Hartman, AKH Hirsch, M Empting - Molecules, 2019 - mdpi.com
In this review, a general introduction to fragment-based drug design and the underlying
concepts is given. General considerations and methodologies ranging from library …

Drlinker: Deep reinforcement learning for optimization in fragment linking design

Y Tan, L Dai, W Huang, Y Guo, S Zheng… - Journal of Chemical …, 2022 - ACS Publications
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 …

Dynamic combinatorial chemistry: a new methodology comes of age

P Frei, R Hevey, B Ernst - Chemistry–A European Journal, 2019 - Wiley Online Library
Dynamic combinatorial chemistry (DCC) has repeatedly proven to be an effective approach
to generate directed ligand libraries for macromolecular targets. In the absence of an …

SyntaLinker: automatic fragment linking with deep conditional transformer neural networks

Y Yang, S Zheng, S Su, C Zhao, J Xu, H Chen - Chemical science, 2020 - pubs.rsc.org
Linking fragments to generate a focused compound library for a specific drug target is one of
the challenges in fragment-based drug design (FBDD). Hereby, we propose a new program …

Discovery of pyrazine-carboxamide-diphenyl-ethers as novel succinate dehydrogenase inhibitors via fragment recombination

H Li, MQ Gao, Y Chen, YX Wang, XL Zhu… - Journal of Agricultural …, 2020 - ACS Publications
The discovery of novel succinate dehydrogenase inhibitors (SDHIs) has attracted great
attention worldwide. Herein, a fragment recombination strategy was proposed to design new …

Self‐Assembly in Water with N‐Substituted Imines

T Jiao, G Wu, Y Zhang, L Shen, Y Lei… - Angewandte Chemie …, 2020 - Wiley Online Library
Imine synthesis has enjoyed a long history as the dynamic covalent reaction of choice for the
construction of purely covalent molecular architectures. In organic solvents, the formation of …

A strategy to synthesize molecular knots and links using the hydrophobic effect

FBL Cougnon, K Caprice, M Pupier… - Journal of the …, 2018 - ACS Publications
Conventional approaches to the synthesis of molecular knots and links mostly rely on metal
templation. We present here an alternative strategy that uses the hydrophobic effect to drive …

Redox control over acyl hydrazone photoswitches

I Cvrtila, H Fanlo-Virgós, G Schaeffer… - Journal of the …, 2017 - ACS Publications
Photoisomerization provides a clean and efficient way of reversibly altering physical
properties of chemical systems and injecting energy into them. These effects have been …

Emerging functional materials based on chemically designed molecular recognition

W Chen, X Tian, W He, J Li, Y Feng, G Pan - BMC Materials, 2020 - Springer
The specific interactions responsible for molecular recognition play a crucial role in the
fundamental functions of biological systems. Mimicking these interactions remains one of the …