This study aims at {improving|enhancing} upon existingactivity predictions {methods|techniques|strategies|approaches|procedures|solutions} by augmenting chemical structure fingerprints withbio-activity {based|primarily based} fingerprints derived from high-throughput screening (HTS){data|information} (HTSFPs). The HTSFPs {were|had been|have been} generated from HTS {data|information} obtained from PubChemand combined with an ECFP4 structural fingerprint. The combined experimentaland structural fingerprint (CESFP) was benchmarked against the {individual|person} ECFP4and HTSFP fingerprints. {Results|Outcomes|Final results|Benefits} showed that the CESFP has {improved|enhanced} predictive performanceas {well|nicely|effectively|properly} as scaffold hopping capability. The CESFP identified {unique|distinctive|special|exclusive|exceptional|one of a kind} compounds comparedto {both|each} the ECFP4 {and the|and also the|as well as the|along with the|plus the} HTSFP fingerprint indicating synergistic effectsbetween the two fingerprints. A {feature|function} {importance|significance|value} {analysis|evaluation} showed that a smallsubset {of the|from the|in the|on the|with the|of your} HTSFP {features|attributes|functions|characteristics|capabilities|options} contribute most {to the|towards the|for the} {overall|general|all round} {performance|overall performance|efficiency|functionality} of theCESFP. This combined {approach|method|strategy} {allows|enables|permits|makes it possible for} for activity prediction of compounds withonly sparse HTSFPs {due to|because of|as a result of|on account of|resulting from|as a consequence of} the supporting {effect|impact} {from the|in the} structural fingerprint. 335654-08-5 Formula Formula of 4-Methylbenzenesulfonyl cyanide PMID:24406011
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