SYBA: Bayesian estimation of synthetic accessibility of organic compounds

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378050%3A_____%2F20%3A00531356" target="_blank" >RIV/68378050:_____/20:00531356 - isvavai.cz</a>
Alternative codes found
RIV/60461373:22310/20:43920963
Result on the web
<a href="https://jcheminf.biomedcentral.com/articles/10.1186/s13321-020-00439-2" target="_blank" >https://jcheminf.biomedcentral.com/articles/10.1186/s13321-020-00439-2</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1186/s13321-020-00439-2" target="_blank" >10.1186/s13321-020-00439-2</a>

Result language
angličtina
Original language name
SYBA: Bayesian estimation of synthetic accessibility of organic compounds
Original language description
SYBA (SYnthetic Bayesian Accessibility) is a fragment-based method for the rapid classification of organic compounds as easy- (ES) or hard-to-synthesize (HS). It is based on a Bernoulli naive Bayes classifier that is used to assign SYBA score contributions to individual fragments based on their frequencies in the database of ES and HS molecules. SYBA was trained on ES molecules available in the ZINC15 database and on HS molecules generated by the Nonpher methodology. SYBA was compared with a random forest, that was utilized as a baseline method, as well as with other two methods for synthetic accessibility assessment: SAScore and SCScore. When used with their suggested thresholds, SYBA improves over random forest classification, albeit marginally, and outperforms SAScore and SCScore. However, upon the optimization of SAScore threshold (that changes from 6.0 to 4.5), SAScore yields similar results as SYBA. Because SYBA is based merely on fragment contributions, it can be used for the analysis of the contribution of individual molecular parts to compound synthetic accessibility. SYBA is publicly available at under the GNU General Public License.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10201 - Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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