The use of ligand-based de novo design for scaffold hopping and sidechain optimization: Two case studies
This paper describes the application of de novo design utilizing exclusively ligand information. In the current approach, ligand design criteria, including pharmacophores, similarity and desired properties are applied as part of a fitness function driving the design process, instead of using them as...
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| Veröffentlicht in: | Bioorganic & medicinal chemistry 2008, Vol.16 (1), p.422-427 |
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| container_end_page | 427 |
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| container_title | Bioorganic & medicinal chemistry |
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| creator | Feher, Miklos Gao, Yinghong Baber, J. Christian Shirley, William A. Saunders, John |
| description | This paper describes the application of de novo design utilizing exclusively ligand information. In the current approach, ligand design criteria, including pharmacophores, similarity and desired properties are applied as part of a fitness function driving the design process, instead of using them as filters after the process. This allows relevant parts of chemical space to be explored more efficiently. Two case studies of successful ligand design are also presented, one aimed at scaffold hopping, the other for exploring substitution patterns around a novel scaffold. |
| doi_str_mv | 10.1016/j.bmc.2007.09.026 |
| format | Article |
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Christian</creatorcontrib><creatorcontrib>Shirley, William A.</creatorcontrib><creatorcontrib>Saunders, John</creatorcontrib><title>The use of ligand-based de novo design for scaffold hopping and sidechain optimization: Two case studies</title><title>Bioorganic & medicinal chemistry</title><addtitle>Bioorg Med Chem</addtitle><description>This paper describes the application of de novo design utilizing exclusively ligand information. In the current approach, ligand design criteria, including pharmacophores, similarity and desired properties are applied as part of a fitness function driving the design process, instead of using them as filters after the process. This allows relevant parts of chemical space to be explored more efficiently. Two case studies of successful ligand design are also presented, one aimed at scaffold hopping, the other for exploring substitution patterns around a novel scaffold.</description><subject>Algorithms</subject><subject>Biological and medical sciences</subject><subject>Catecholaminergic system</subject><subject>Computer-Aided Design</subject><subject>De novo design</subject><subject>Drug Design</subject><subject>Fingerprints</subject><subject>GnRH receptor</subject><subject>Hormones. Endocrine system</subject><subject>Humans</subject><subject>Ligand-based design</subject><subject>Ligands</subject><subject>Medical sciences</subject><subject>Neuropharmacology</subject><subject>Neurotransmitter Uptake Inhibitors</subject><subject>Neurotransmitters. Neurotransmission. Receptors</subject><subject>Pharmacology. 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Christian ; Shirley, William A. ; Saunders, John</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c381t-64024170a5e3b807bbb371ca5e86bdf4c9bd014bcea1db49e307dfe2bf4316473</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2008</creationdate><topic>Algorithms</topic><topic>Biological and medical sciences</topic><topic>Catecholaminergic system</topic><topic>Computer-Aided Design</topic><topic>De novo design</topic><topic>Drug Design</topic><topic>Fingerprints</topic><topic>GnRH receptor</topic><topic>Hormones. Endocrine system</topic><topic>Humans</topic><topic>Ligand-based design</topic><topic>Ligands</topic><topic>Medical sciences</topic><topic>Neuropharmacology</topic><topic>Neurotransmitter Uptake Inhibitors</topic><topic>Neurotransmitters. Neurotransmission. Receptors</topic><topic>Pharmacology. 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| fulltext | fulltext |
| identifier | ISSN: 0968-0896 |
| ispartof | Bioorganic & medicinal chemistry, 2008, Vol.16 (1), p.422-427 |
| issn | 0968-0896 1464-3391 |
| language | eng |
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| source | MEDLINE; Access via ScienceDirect (Elsevier) |
| subjects | Algorithms Biological and medical sciences Catecholaminergic system Computer-Aided Design De novo design Drug Design Fingerprints GnRH receptor Hormones. Endocrine system Humans Ligand-based design Ligands Medical sciences Neuropharmacology Neurotransmitter Uptake Inhibitors Neurotransmitters. Neurotransmission. Receptors Pharmacology. Drug treatments Receptors, Gonadotropin Scaffold hopping SNRI |
| title | The use of ligand-based de novo design for scaffold hopping and sidechain optimization: Two case studies |
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