Publication
CavVis - A field-of-view geometric algorithm for protein cavity detection
| dc.contributor.author | Simões, Tiago M. C. | |
| dc.contributor.author | Gomes, Abel | |
| dc.date.accessioned | 2020-01-15T10:08:40Z | |
| dc.date.available | 2020-01-15T10:08:40Z | |
| dc.date.issued | 2019 | |
| dc.description.abstract | Several geometric-based methods have been developed for the last two to three decades to detect and identify cavities (i.e., putative binding sites) on proteins, as needed to study protein–ligand interactions and protein docking. This paper introduces a new protein cavity method, called CavVis, which combines voxelization (i.e., a grid of voxels) and an analytic formulation of Gaussian surfaces that approximates the solvent-excluded surface. This method builds upon visibility of points on protein surface to find its cavities. Specifically, the visibility criterion combines three concepts we borrow from computer graphics, the field-of-view of each surface point, voxel ray casting, and back-face culling. | pt_PT |
| dc.description.version | info:eu-repo/semantics/publishedVersion | pt_PT |
| dc.identifier.citation | 2019-SimoesGomes | pt_PT |
| dc.identifier.doi | 10.1021/acs.jcim.8b00572 | pt_PT |
| dc.identifier.issn | 1549-9596 | |
| dc.identifier.uri | http://hdl.handle.net/10400.6/8295 | |
| dc.language.iso | eng | pt_PT |
| dc.publisher | American Chemical Society | pt_PT |
| dc.relation.publisherversion | https://pubs.acs.org/doi/10.1021/acs.jcim.8b00572 | pt_PT |
| dc.subject | Protein pocket | pt_PT |
| dc.subject | Protein pocket detection | pt_PT |
| dc.subject | Protein cavity | pt_PT |
| dc.subject | Protein cavity detection | pt_PT |
| dc.subject | Molecular graphics | pt_PT |
| dc.title | CavVis - A field-of-view geometric algorithm for protein cavity detection | pt_PT |
| dc.type | journal article | |
| dspace.entity.type | Publication | |
| oaire.citation.endPage | 796 | pt_PT |
| oaire.citation.issue | 2 | pt_PT |
| oaire.citation.startPage | 786 | pt_PT |
| oaire.citation.title | Journal of Chemical Information and Modeling | pt_PT |
| oaire.citation.volume | 59 | pt_PT |
| person.familyName | Simões | |
| person.familyName | Padrão Gomes | |
| person.givenName | Tiago Miguel Carrola | |
| person.givenName | Abel João | |
| person.identifier | vVp4XfYAAAAJ&hl | |
| person.identifier | H-9602-2014 | |
| person.identifier.ciencia-id | FA1F-AB0F-45A4 | |
| person.identifier.ciencia-id | EC1D-4ACD-6A62 | |
| person.identifier.orcid | 0000-0001-8858-0027 | |
| person.identifier.orcid | 0000-0002-5804-5717 | |
| person.identifier.scopus-author-id | 8325080300 | |
| rcaap.embargofct | O acesso é fechado porque a revista não é de acesso aberto. | pt_PT |
| rcaap.rights | closedAccess | pt_PT |
| rcaap.type | article | pt_PT |
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| relation.isAuthorOfPublication.latestForDiscovery | f86596ac-8268-41bb-8a3e-179263470fb8 |