FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4385875358> ?p ?o ?g. }

• W4385875358 abstract "ABSTRACT Efficacy data from diverse chemical libraries, screened against the various stages of the malaria parasite Plasmodium falciparum , including asexual blood stage (ABS) parasites and transmissible gametocytes, serves as a valuable reservoir of information on the chemical space of compounds that are either active (or not) against the parasite. We postulated that this data can be mined to define chemical features associated with sole ABS activity and/or those that provide additional life cycle activity profiles like gametocytocidal activity. Additionally, this information could provide chemical features associated with inactive compounds, which could eliminate any future unnecessary screening of similar chemical analogues. Therefore, we aimed to use machine learning to identify the chemical space associated with stage-specific antimalarial activity. We collected data from various chemical libraries that were screened against the asexual (126 374 compounds) and sexual (gametocyte) stages of the parasite (93 941 compounds), calculated the compounds’ molecular fingerprints and trained machine learning models to recognize stage-specific active and inactiv compounds. We were able to build several models that predicts compound activity against ABS and dual-activity against ABS and gametocytes, with Support Vector Machines (SVM) showing superior abilities with high recall (90% and 66%) and low false positive predictions (15% and 1%). This allowed identification of chemical features enriched in active and inactive populations, an important outcome that could be mined for essential chemical features to streamline hit-to-lead optimization strategies of antimalarial candidates. The predictive capabilities of the models held true in diverse chemical spaces, indicating that the ML models are therefore robust and can serve as a prioritization tool to drive and guide phenotypic screening and medicinal chemistry programs. For Table of Contents Graphic Only" @default.
• W4385875358 created "2023-08-17" @default.
• W4385875358 creator A5026175153 @default.
• W4385875358 creator A5036334443 @default.
• W4385875358 creator A5050313247 @default.
• W4385875358 creator A5060039893 @default.
• W4385875358 creator A5083915513 @default.
• W4385875358 date "2023-08-15" @default.
• W4385875358 modified "2023-10-04" @default.
• W4385875358 title "Machine learning approaches identify chemical features for stage-specific antimalarial compounds" @default.
• W4385875358 cites W1942847712 @default.
• W4385875358 cites W1965092590 @default.
• W4385875358 cites W1983478747 @default.
• W4385875358 cites W1993795323 @default.
• W4385875358 cites W2009504763 @default.
• W4385875358 cites W2048080607 @default.
• W4385875358 cites W2052611008 @default.
• W4385875358 cites W2090344797 @default.
• W4385875358 cites W2106374535 @default.
• W4385875358 cites W2110304106 @default.
• W4385875358 cites W2111041238 @default.
• W4385875358 cites W2118978333 @default.
• W4385875358 cites W2125851600 @default.
• W4385875358 cites W2148143831 @default.
• W4385875358 cites W2238316440 @default.
• W4385875358 cites W2312333072 @default.
• W4385875358 cites W2327079070 @default.
• W4385875358 cites W2338318698 @default.
• W4385875358 cites W2397119464 @default.
• W4385875358 cites W2466877391 @default.
• W4385875358 cites W2488914148 @default.
• W4385875358 cites W2560439068 @default.
• W4385875358 cites W2576683119 @default.
• W4385875358 cites W2614695515 @default.
• W4385875358 cites W2724151923 @default.
• W4385875358 cites W2772362066 @default.
• W4385875358 cites W2886544065 @default.
• W4385875358 cites W2889326414 @default.
• W4385875358 cites W2897075077 @default.
• W4385875358 cites W2925065992 @default.
• W4385875358 cites W2929108854 @default.
• W4385875358 cites W2937307539 @default.
• W4385875358 cites W2994952652 @default.
• W4385875358 cites W3000139398 @default.
• W4385875358 cites W3008444660 @default.
• W4385875358 cites W3025733956 @default.
• W4385875358 cites W3035302862 @default.
• W4385875358 cites W3037682562 @default.
• W4385875358 cites W3093778635 @default.
• W4385875358 cites W3119218674 @default.
• W4385875358 cites W3127380163 @default.
• W4385875358 cites W3133992448 @default.
• W4385875358 cites W3170120958 @default.
• W4385875358 cites W3173289526 @default.
• W4385875358 cites W3212689604 @default.
• W4385875358 cites W4212965221 @default.
• W4385875358 cites W4229447215 @default.
• W4385875358 cites W4280552582 @default.
• W4385875358 cites W4281665454 @default.
• W4385875358 cites W4288067740 @default.
• W4385875358 cites W4307447012 @default.
• W4385875358 cites W4365144353 @default.
• W4385875358 doi "https://doi.org/10.1101/2023.08.15.553339" @default.
• W4385875358 hasPublicationYear "2023" @default.
• W4385875358 type Work @default.
• W4385875358 citedByCount "0" @default.
• W4385875358 crossrefType "posted-content" @default.
• W4385875358 hasAuthorship W4385875358A5026175153 @default.
• W4385875358 hasAuthorship W4385875358A5036334443 @default.
• W4385875358 hasAuthorship W4385875358A5050313247 @default.
• W4385875358 hasAuthorship W4385875358A5060039893 @default.
• W4385875358 hasAuthorship W4385875358A5083915513 @default.
• W4385875358 hasBestOaLocation W43858753581 @default.
• W4385875358 hasConcept C116834253 @default.
• W4385875358 hasConcept C119857082 @default.
• W4385875358 hasConcept C12267149 @default.
• W4385875358 hasConcept C154945302 @default.
• W4385875358 hasConcept C161624437 @default.
• W4385875358 hasConcept C18903297 @default.
• W4385875358 hasConcept C203014093 @default.
• W4385875358 hasConcept C203394866 @default.
• W4385875358 hasConcept C2778048844 @default.
• W4385875358 hasConcept C2778371730 @default.
• W4385875358 hasConcept C2779057010 @default.
• W4385875358 hasConcept C41008148 @default.
• W4385875358 hasConcept C55493867 @default.
• W4385875358 hasConcept C60644358 @default.
• W4385875358 hasConcept C70721500 @default.
• W4385875358 hasConcept C74187038 @default.
• W4385875358 hasConcept C86803240 @default.
• W4385875358 hasConcept C99389464 @default.
• W4385875358 hasConcept C99726746 @default.
• W4385875358 hasConceptScore W4385875358C116834253 @default.
• W4385875358 hasConceptScore W4385875358C119857082 @default.
• W4385875358 hasConceptScore W4385875358C12267149 @default.
• W4385875358 hasConceptScore W4385875358C154945302 @default.
• W4385875358 hasConceptScore W4385875358C161624437 @default.
• W4385875358 hasConceptScore W4385875358C18903297 @default.
• W4385875358 hasConceptScore W4385875358C203014093 @default.
• W4385875358 hasConceptScore W4385875358C203394866 @default.

• next