Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Tremendous gains and novel methods are often developed when people are challenged to do something new or difficult. This process is enhanced when people compete against each other-this can be seen in sport as well as in science and technology (e.g. the space race). The SAMPL challenges, like the CAS...
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| Veröffentlicht in: | Journal of computer-aided molecular design 2014-04, Vol.28 (4), p.347-362 |
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| container_title | Journal of computer-aided molecular design |
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| creator | Peat, Thomas S. Dolezal, Olan Newman, Janet Mobley, David Deadman, John J. |
| description | Tremendous gains and novel methods are often developed when people are challenged to do something new or difficult. This process is enhanced when people compete against each other-this can be seen in sport as well as in science and technology (e.g. the space race). The SAMPL challenges, like the CASP challenges, aim to challenge modellers and software developers to develop new ways of looking at molecular interactions so the community as a whole can progress in the accurate prediction of these interactions. In order for this challenge to occur, data must be supplied so the prospective test can be done. We have supplied unpublished data related to a drug discovery program run several years ago on HIV integrase for the SAMPL4 challenge. This paper describes the methods used to obtain these data and the chemistry involved. |
| doi_str_mv | 10.1007/s10822-014-9721-7 |
| format | Article |
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This process is enhanced when people compete against each other-this can be seen in sport as well as in science and technology (e.g. the space race). The SAMPL challenges, like the CASP challenges, aim to challenge modellers and software developers to develop new ways of looking at molecular interactions so the community as a whole can progress in the accurate prediction of these interactions. In order for this challenge to occur, data must be supplied so the prospective test can be done. We have supplied unpublished data related to a drug discovery program run several years ago on HIV integrase for the SAMPL4 challenge. 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This process is enhanced when people compete against each other-this can be seen in sport as well as in science and technology (e.g. the space race). The SAMPL challenges, like the CASP challenges, aim to challenge modellers and software developers to develop new ways of looking at molecular interactions so the community as a whole can progress in the accurate prediction of these interactions. In order for this challenge to occur, data must be supplied so the prospective test can be done. We have supplied unpublished data related to a drug discovery program run several years ago on HIV integrase for the SAMPL4 challenge. 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| subjects | Animal Anatomy Chemistry Chemistry and Materials Science Communities Computer aided design Computer Applications in Chemistry Computer programs Crystallography Drug Design Enzymes Gain Histology HIV HIV - enzymology HIV Infections - drug therapy HIV Infections - enzymology HIV Infections - virology HIV Integrase - chemistry HIV Integrase - metabolism HIV Integrase Inhibitors - chemistry HIV Integrase Inhibitors - pharmacology Human immunodeficiency virus Humans Mathematical models Models, Molecular Molecular chemistry Molecular interactions Morphology Pharmacology Physical Chemistry Protein Binding Software |
| title | Interrogating HIV integrase for compounds that bind- a SAMPL challenge |
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