MOESM7 of Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies

氢键预测

分子相互作用建模

Additional file 5. HBD complexes database.

Figshare2019-12-06 更新50

Hydrogen Bond Basicity Prediction for Medicinal Chemistry Design

药物分子设计

氢键预测

Hydrogen bonding is discussed in the context of medicinal chemistry design. Minimized molecular electrostatic potential (Vmin) is shown to be an effective predictor of hydrogen bond basicity (pKBHX),

NIAID Data Ecosystem30

MFF-MOE feature matrix

双光子吸收

分子性质机器学习

This is the feature marix of " Interpretable Machine Learning of Two-Photon Absorption "

Figshare2022-11-08 更新20

MOESM2 of Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies

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MOESM2 of Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies

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