Scores of Extended Connectivity Fingerprint as Descriptors in QSPR Study of Melting Point and Aqueous Solubility

QSPR studies, using scores of SciTegic’s extended connectivity fingerprint as raw descriptors, were extended to the prediction of melting points and aqueous solubility of organic compounds. Robust partial least-squares models were developed that perform as well as the best published QSPR models for...

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Veröffentlicht in:Journal of Chemical Information and Modeling 2008-05, Vol.48 (5), p.981-987
Hauptverfasser: Zhou, Diansong, Alelyunas, Yun, Liu, Ruifeng
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Sprache:eng
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