AutoClickChem: click chemistry in silico.
Academic researchers and many in industry often lack the financial resources available to scientists working in "big pharma." High costs include those associated with high-throughput screening and chemical synthesis. In order to address these challenges, many researchers have in part turne...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Public Library of Science (PLoS)
2012-01-01
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| Series: | PLoS Computational Biology |
| Online Access: | http://europepmc.org/articles/PMC3305364?pdf=render |
| _version_ | 1819162533672517632 |
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| author | Jacob D Durrant J Andrew McCammon |
| author_facet | Jacob D Durrant J Andrew McCammon |
| author_sort | Jacob D Durrant |
| collection | DOAJ |
| description | Academic researchers and many in industry often lack the financial resources available to scientists working in "big pharma." High costs include those associated with high-throughput screening and chemical synthesis. In order to address these challenges, many researchers have in part turned to alternate methodologies. Virtual screening, for example, often substitutes for high-throughput screening, and click chemistry ensures that chemical synthesis is fast, cheap, and comparatively easy. Though both in silico screening and click chemistry seek to make drug discovery more feasible, it is not yet routine to couple these two methodologies. We here present a novel computer algorithm, called AutoClickChem, capable of performing many click-chemistry reactions in silico. AutoClickChem can be used to produce large combinatorial libraries of compound models for use in virtual screens. As the compounds of these libraries are constructed according to the reactions of click chemistry, they can be easily synthesized for subsequent testing in biochemical assays. Additionally, in silico modeling of click-chemistry products may prove useful in rational drug design and drug optimization. AutoClickChem is based on the pymolecule toolbox, a framework that may facilitate the development of future python-based programs that require the manipulation of molecular models. Both the pymolecule toolbox and AutoClickChem are released under the GNU General Public License version 3 and are available for download from http://autoclickchem.ucsd.edu. |
| first_indexed | 2024-12-22T17:29:45Z |
| format | Article |
| id | doaj.art-8e448c1a96464686ab488f653b5d49d3 |
| institution | Directory Open Access Journal |
| issn | 1553-734X 1553-7358 |
| language | English |
| last_indexed | 2024-12-22T17:29:45Z |
| publishDate | 2012-01-01 |
| publisher | Public Library of Science (PLoS) |
| record_format | Article |
| series | PLoS Computational Biology |
| spelling | doaj.art-8e448c1a96464686ab488f653b5d49d32022-12-21T18:18:39ZengPublic Library of Science (PLoS)PLoS Computational Biology1553-734X1553-73582012-01-0183e100239710.1371/journal.pcbi.1002397AutoClickChem: click chemistry in silico.Jacob D DurrantJ Andrew McCammonAcademic researchers and many in industry often lack the financial resources available to scientists working in "big pharma." High costs include those associated with high-throughput screening and chemical synthesis. In order to address these challenges, many researchers have in part turned to alternate methodologies. Virtual screening, for example, often substitutes for high-throughput screening, and click chemistry ensures that chemical synthesis is fast, cheap, and comparatively easy. Though both in silico screening and click chemistry seek to make drug discovery more feasible, it is not yet routine to couple these two methodologies. We here present a novel computer algorithm, called AutoClickChem, capable of performing many click-chemistry reactions in silico. AutoClickChem can be used to produce large combinatorial libraries of compound models for use in virtual screens. As the compounds of these libraries are constructed according to the reactions of click chemistry, they can be easily synthesized for subsequent testing in biochemical assays. Additionally, in silico modeling of click-chemistry products may prove useful in rational drug design and drug optimization. AutoClickChem is based on the pymolecule toolbox, a framework that may facilitate the development of future python-based programs that require the manipulation of molecular models. Both the pymolecule toolbox and AutoClickChem are released under the GNU General Public License version 3 and are available for download from http://autoclickchem.ucsd.edu.http://europepmc.org/articles/PMC3305364?pdf=render |
| spellingShingle | Jacob D Durrant J Andrew McCammon AutoClickChem: click chemistry in silico. PLoS Computational Biology |
| title | AutoClickChem: click chemistry in silico. |
| title_full | AutoClickChem: click chemistry in silico. |
| title_fullStr | AutoClickChem: click chemistry in silico. |
| title_full_unstemmed | AutoClickChem: click chemistry in silico. |
| title_short | AutoClickChem: click chemistry in silico. |
| title_sort | autoclickchem click chemistry in silico |
| url | http://europepmc.org/articles/PMC3305364?pdf=render |
| work_keys_str_mv | AT jacobddurrant autoclickchemclickchemistryinsilico AT jandrewmccammon autoclickchemclickchemistryinsilico |