Results 261 to 270 of about 754,901 (303)

Fragment-based lead discovery: leads by design

Drug Discovery Today, 2005
Fragment-based lead discovery (also referred to as needles, shapes, binding elements, seed templates or scaffolds) is a new lead discovery approach in which much lower molecular weight (120-250 Da) compounds are screened relative to HTS campaigns. Fragment-based hits are typically weak inhibitors (10 microM-mM), and therefore need to be screened at ...
Robin A E, Carr, Miles, Congreve, Christopher W, Murray, David C, Rees   +3 more
openaire   +2 more sources

Molecular Modeling in the Discovery of Drug Leads

Journal of Chemical Information and Computer Sciences, 1996
The National Cancer Institute of the U.S.A. maintains a repository of about 500,000 chemicals which it has tested at some time for anticancer activity. As new chemotherapeutic targets present themselves, methods have been developed by which this large database can be re-examined without resorting to expensive high-volume biological screening ...
George W. A. Milne, Shaomeng Wang, Marc C. Nicklaus   +2 more
openaire   +2 more sources

Fragment-Based Lead Discovery and Design

Journal of Chemical Information and Modeling, 2014
Fragment-based lead discovery and design has and continues to show increasing promise in drug discovery. In this article, the current state of the art in terms of hot-spot characterization, fragment screening techniques, and fragment-based design is discussed. Three overall fragment-based lead generation strategies are explored and involve the chemical
Diane Joseph-McCarthy, Arthur J. Campbell, Gunther Kern, Demetri Moustakas   +3 more
openaire   +2 more sources

Virtual Screening for Lead Discovery

2011
The identification of small drug-like compounds that selectively inhibit the function of biological targets has historically been a major focus in the pharmaceutical industry, and in recent years, has generated much interest in academia as well. Drug-like compounds are valuable as chemical genetics tools to probe biological pathways in a reversible ...
Yat T, Tang, Garland R, Marshall
openaire   +2 more sources

Knowledge-Driven Lead Discovery

Mini-Reviews in Medicinal Chemistry, 2005
Virtual screening encompasses several computational approaches which have proven valuable for identifying novel leads. These approaches rely on available information. Herein, we review recent successful applications of virtual screening. The extension of virtual screening methodologies to target families is also briefly discussed.
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Integrating virtual screening in lead discovery

Current Opinion in Chemical Biology, 2004
Target- and ligand-based virtual screening have emerged as resource-saving techniques that have been successfully applied to identify novel chemotypes in biologically active molecules. Eight confirmed virtual screening hits have recently been described and are discussed in this review, with focus on the workflow.
Tudor I, Oprea, Hans, Matter
openaire   +2 more sources

Thermodynamics guided lead discovery and optimization

Drug Discovery Today, 2010
The documented unfavorable changes of physicochemical properties during lead discovery and optimization prompted us to investigate the present practice of medicinal chemistry optimization from a thermodynamic perspective. Basic principles of binding thermodynamics suggest that discriminating between enthalpy-driven and entropy-driven optimizations ...
György G, Ferenczy, György M, Keserũ
openaire   +2 more sources

Scintillation proximity assay in lead discovery

Expert Opinion on Drug Discovery, 2008
Scintillation proximity assay (SPA) is a homogeneous scintillant bead-based platform for the measurement of biological processes and plays an important role in the identification of active chemical entities in drug discovery.The design and development of solid-phase SPA approaches are examined and compared with alternative non-radiometric fluorescence ...
Xavier, Khawaja, John, Dunlop, Dianne, Kowal   +2 more
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The antibacterial lead discovery challenge

Nature Reviews Drug Discovery, 2010
exaly   +2 more sources

Hit discovery and hit-to-lead approaches

Drug Discovery Today, 2006
Hit discovery technologies range from traditional high-throughput screening to affinity selection of large libraries, fragment-based techniques and computer-aided de novo design, many of which have been extensively reviewed. Development of quality leads using hit confirmation and hit-to-lead approaches present their own challenges, depending on the hit
György M, Keseru, Gergely M, Makara
openaire   +2 more sources