PMC:7755033 / 19706-20978 JSONTXT

{"target":"https://pubannotation.org/docs/sourcedb/PMC/sourceid/7755033","sourcedb":"PMC","sourceid":"7755033","source_url":"https://www.ncbi.nlm.nih.gov/pmc/7755033","text":"Drug discovery process requires early prediction of ADMET properties of candidate drug molecules. The fate of a therapeutic drug in an organism can be predicted conveniently by employing a user-friendly interface of SwissADME (http://www.swissadme.ch.). The server predicts important properties like lipophilicity (LIPO), flexibility (FLEX), TPSA, size, unsaturation (INSATU), insolubility (INSOLU) and bioavailability. Another online program admetSAR v1.0 (http://lmmd.ecust.edu.cn/admetsar2/) calculates and predicts physicochemical properties like lipophilicity (LIPO) of a query compound (XLOGP3) by using a known logP value of a reference compound as a starting point (Teague et al., 1999). The percentage of sp-hybridized carbons in the overall carbon count (Fraction Csp3) in the saturation percentage should be at least 0.25 (Tian et al., 2015). For solubility, log S (calculated with the ESOL model) should not exceed 6 (Delaney, 2004). admetSAR is also used to predict physiological and biochemical properties of a prospective drug candidate like human intestinal absorption (HIA), blood–brain barrier (BBB) permeability, Caco-2 penetration, P-glycoprotein inhibitor, Ames test-based mutagenesis, subcellular localization, biodegradation and acute oral toxicity.","tracks":[{"project":"LitCovid-PubTator","denotations":[{"id":"349","span":{"begin":1057,"end":1062},"obj":"Species"},{"id":"350","span":{"begin":714,"end":716},"obj":"Chemical"},{"id":"351","span":{"begin":728,"end":735},"obj":"Chemical"},{"id":"352","span":{"begin":751,"end":757},"obj":"Chemical"},{"id":"353","span":{"begin":897,"end":901},"obj":"Chemical"},{"id":"354","span":{"begin":1132,"end":1138},"obj":"Chemical"},{"id":"355","span":{"begin":1263,"end":1271},"obj":"Disease"}],"attributes":[{"id":"A349","pred":"tao:has_database_id","subj":"349","obj":"Tax:9606"},{"id":"A350","pred":"tao:has_database_id","subj":"350","obj":"MESH:C000604007"},{"id":"A351","pred":"tao:has_database_id","subj":"351","obj":"MESH:D002244"},{"id":"A352","pred":"tao:has_database_id","subj":"352","obj":"MESH:D002244"},{"id":"A355","pred":"tao:has_database_id","subj":"355","obj":"MESH:D064420"},{"subj":"349","pred":"source","obj":"LitCovid-PubTator"},{"subj":"350","pred":"source","obj":"LitCovid-PubTator"},{"subj":"351","pred":"source","obj":"LitCovid-PubTator"},{"subj":"352","pred":"source","obj":"LitCovid-PubTator"},{"subj":"353","pred":"source","obj":"LitCovid-PubTator"},{"subj":"354","pred":"source","obj":"LitCovid-PubTator"},{"subj":"355","pred":"source","obj":"LitCovid-PubTator"}],"namespaces":[{"prefix":"Tax","uri":"https://www.ncbi.nlm.nih.gov/taxonomy/"},{"prefix":"MESH","uri":"https://id.nlm.nih.gov/mesh/"},{"prefix":"Gene","uri":"https://www.ncbi.nlm.nih.gov/gene/"},{"prefix":"CVCL","uri":"https://web.expasy.org/cellosaurus/CVCL_"}]},{"project":"LitCovid-sentences","denotations":[{"id":"T172","span":{"begin":0,"end":97},"obj":"Sentence"},{"id":"T173","span":{"begin":98,"end":253},"obj":"Sentence"},{"id":"T174","span":{"begin":254,"end":419},"obj":"Sentence"},{"id":"T175","span":{"begin":420,"end":695},"obj":"Sentence"},{"id":"T176","span":{"begin":696,"end":853},"obj":"Sentence"},{"id":"T177","span":{"begin":854,"end":1272},"obj":"Sentence"}],"namespaces":[{"prefix":"_base","uri":"http://pubannotation.org/ontology/tao.owl#"}],"attributes":[{"subj":"T172","pred":"source","obj":"LitCovid-sentences"},{"subj":"T173","pred":"source","obj":"LitCovid-sentences"},{"subj":"T174","pred":"source","obj":"LitCovid-sentences"},{"subj":"T175","pred":"source","obj":"LitCovid-sentences"},{"subj":"T176","pred":"source","obj":"LitCovid-sentences"},{"subj":"T177","pred":"source","obj":"LitCovid-sentences"}]}],"config":{"attribute types":[{"pred":"source","value type":"selection","values":[{"id":"LitCovid-PubTator","color":"#ece793","default":true},{"id":"LitCovid-sentences","color":"#cd93ec"}]}]}}