HQSAR: A New, Highly Predictive QSAR Technique
نویسنده
چکیده
.................................................................................................. 3 INTRODUCTION......................................................................................... 3 QSAR TECHNIQUES .................................................................................. 3 CALCULATION OF MOLECULAR DESCRIPTORS............................ 3 STATISTICAL GENERATION OF THE QSAR MODEL...................... 4 HQSAR........................................................................................................... 4 HQSAR THEORY ........................................................................................ 4 MOLECULAR HOLOGRAMS 5 HQSAR PARAMETERS 6 HOLOGRAM LENGTH 7 FRAGMENT SIZE 7 FRAGMENT DISTINCTION 7 FRAGMENT PATTERNS 8 RESULTS AND DISCUSSION 8 DATA SETS................................................................................................... 9 HQSAR PARAMETERS 9 COMPARISON OF HQSAR AND COMFA 9 FURTHER HQSAR COMPARISONS 10 VALIDITY OF HQSAR MODELS 11 EFFECT OF HOLOGRAM PARAMETERS 12 TIMINGS OF HQSAR RUNS 15 CONCLUSION............................................................................................ 15 REFERENCES............................................................................................ 15 HQSAR: A New Highly Predictive QSAR Technique Page 3
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