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 …
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 …
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 …
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 …
to generate directed ligand libraries for macromolecular targets. In the absence of an …
SyntaLinker: automatic fragment linking with deep conditional transformer neural networks
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 …
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 …
attention worldwide. Herein, a fragment recombination strategy was proposed to design new …
Self‐Assembly in Water with N‐Substituted Imines
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 …
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 …
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 …
properties of chemical systems and injecting energy into them. These effects have been …
Emerging functional materials based on chemically designed molecular recognition
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 …
fundamental functions of biological systems. Mimicking these interactions remains one of the …