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As per available reports about 43 Relevant Journals, 54 Conferences, 10 Workshops are presently dedicated exclusively to De novo drug design and about 76 articles are being published on De novo drug design.
Denovo drug Design is a technique used for designing novel, nonpeptide, bioactive, small-molecule ligands for macromolecular binding pockets. The approach targets complementarity to 3-dimensional binding site properties of the target protein the structure of which is known from X-ray or nuclear magnetic resonance(NMR) data. These binding site properties include shape, size, electrostatics and lipophilicity. This technique can also be used to design links between fragments of larger molecules from fragment docking or in a scaffold-replacement approach. Computer-assisted molecular design supports drug discovery by suggesting novel chemotypes and compound modifications for lead structure optimization.
Denovo drug Design is a technique used for designing novel, nonpeptide, bioactive, small-molecule ligands for macromolecular binding pockets. The approach targets complementarity to 3-dimensional binding site properties of the target protein the structure of which is known from X-ray or nuclear magnetic resonance(NMR) data. These binding site properties include shape, size, electrostatics and lipophilicity. This technique can also be used to design links between fragments of larger molecules from fragment docking or in a scaffold-replacement approach. Computer-assisted molecular design supports drug discovery by suggesting novel chemotypes and compound modifications for lead structure optimization. While the aspect of synthetic feasibility of the automatically designed compounds has been neglected for a long time, we are currently witnessing an increased interest in this topic. Here, we review state-of-the-art software for de novo drug design with a special emphasis on fragment-based techniques that generate drug like, synthetically accessible compounds. The importance of scoring functions that can be used to predict compound reactivity and potency is highlighted, and several promising solutions are discussed. Recent practical validation studies are presented that have already demonstrated that rule-based fragment assembly can result in novel synthesizable compounds with drug like properties and a desired biological activity. Programs such as LUDI, CLIX, CAVEAT, LeapFrog etc. are commonly employed for the purpose.
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MARKET ANALYSIS:
The global chemical industry is expected to grow from $4 trillion to $5.3 trillion by 2020. According to a 2011 report from Pike Research, Green Chemistry represents a market opportunity that will grow dramatically from $2.8 billion in 2011 to $98.5 billion by 2020. The same report also estimates that Green Chemistry is forecast to save industry $65.5 billion by 2020. a part of the $5.3 trillion US chemical industry.
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This page was last updated on December 23, 2024
