Results 201 to 210 of about 130,967 (246)

Computational Fragment-Based Drug Design: Current Trends, Strategies, and Applications [PDF]

AAPS Journal, 2018
Yuemin Bian, Xiang-Qun Xie, Bian Yuemin   +2 more
exaly   +2 more sources

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Applications of “linkers” in fragment-based drug design

Bioorganic Chemistry, 2022
Fragment-based drug discovery, as a complementary method to traditional screening, has a broad momentum of development in academia, as well as large pharmaceutical companies and biotechnology laboratories. It is used to select favorable combinations of fragments or extend new drug molecules to obtain highly active drug candidates.
Xin Wu, Yuan Zhang, Songbin Liu, Chang Liu, Guotao Tang, Xuan Cao, Xiaoyong Lei, Junmei Peng   +7 more
openaire   +2 more sources

Fragment Linking and Optimization of Inhibitors of the Aspartic Protease Endothiapepsin: Fragment‐Based Drug Design Facilitated by Dynamic Combinatorial Chemistry [PDF]

Angewandte Chemie - International Edition, 2016
Hugo Fanlo-Virgós, Hirsch Anna K H, Milon Mondal   +2 more
exaly   +2 more sources

Protein Crystallography and Fragment-Based Drug Design

Future Medicinal Chemistry, 2013
Crystallography is a major tool for structure-driven drug design, as it allows knowledge of the 3D structure of protein targets and protein-ligand complexes. However, the route for crystal structure determination involves many steps, some of which may hamper its high-throughput use.
Caliandro Rocco, Belviso Danilo Benny, Aresta Brunella Maria, de Candia Modesto, Altomare Cosimo Damiano   +4 more
openaire   +5 more sources

Computational Fragment-Based Drug Design

Methods in Pharmacology and Toxicology, 2015
Chunquan Sheng, Guoqiang Dong, Sheng Chunquan   +2 more
exaly   +2 more sources

Fragment-Based Drug Design

2010
Fragment-based drug design (FBDD), which is comprised of both fragment screening and the use of fragment hits to design leads, began more than 15 years ago and has been steadily gaining in popularity and utility. Its origin lies on the fact that the coverage of chemical space and the binding efficiency of hits are directly related to the size of the ...
Eric, Feyfant, Jason B, Cross, Kevin, Paris, Désirée H H, Tsao   +3 more
openaire   +2 more sources

Fragment-based QSAR strategies in drug design

Expert Opinion on Drug Discovery, 2010
Recently, fragment-based drug design has been established as a crucial strategy for hit identification and lead generation, which has strongly encouraged the development of approaches to specifically recognize and evaluate molecular fragments or structural scaffolds that preferentially interact with particular sites of important biological targets.
Lívia B, Salum, Adriano D, Andricopulo
openaire   +2 more sources

Fragment Based Molecular Dynamics for Drug Design

2018
Molecular docking is a computationally efficient method used to predict the conformations adopted by the ligand within a target-binding site. A positive aspect of conventional docking is the possibility of easily distributing the calculation on dedicated grid or cluster.
Sessa, Lucia, Di Biasi, Luigi, Concilio, Simona, Piotto, Stefano   +3 more
openaire   +2 more sources

Fragment-based QSAR: perspectives in drug design

Molecular Diversity, 2009
Drug design is a process driven by innovation and technological breakthroughs involving a combination of advanced experimental and computational methods. A broad variety of medicinal chemistry approaches can be used for the identification of hits, generation of leads, as well as to accelerate the optimization of leads into drug candidates. Quantitative
Lívia B, Salum, Adriano D, Andricopulo
openaire   +2 more sources

The ways and means of fragment-based drug design

Pharmacology & Therapeutics, 2016
Fragment-based drug design (FBDD) has emerged as a mainstream approach for the rapid and efficient identification of building blocks that can be used to develop high-affinity ligands against protein targets. One of the strengths of FBDD is the relative ease and low cost of the primary screen to identify fragments that bind.
Bradley C, Doak, Raymond S, Norton, Martin J, Scanlon   +2 more
openaire   +2 more sources