Chun-Sheng Yin

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The use of numerous descriptors that are indicative of molecular structure and topology is becoming more common in quantitative structure-activity relationship (QSAR). How to choose the adequate descriptors for QSAR studies is important but difficult because there are no absolute rules to govern this choice. A variety of variable selection techniques(More)
A molecular electronegativity distance vector based on 13 atomic types, called MEDV-13, is a descriptor for predicting the biological activities of molecules based on the quantitative structure-activity relations (QSAR). The MEDV-13 uses a modified electrotopological state (E-state) index to substitute for the relative eletronegativity (q) of non-hydrogen(More)
The MEDV-13, molecular electronegativity distance vector based on 13 atomic types, has at best 91 descriptors. It is impossible to indirectly use multiple linear regression (MLR) to derive a quantitative structure-activity relationship (QSAR) model. Although principal component regression (PCR) or partial least-squares regression (PLSR) can be employed to(More)
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