Charge Descriptors (features) for molecular property prediction.
On this post i try to investigate about the charge descriptors fingerprints as one may call it . David Winkler 2009 published an article on it Towards Novel Universal Descriptors: Charge Fingerprints . It looks very interesting and can provide insights into the electrostatic properties of molecules, which play an important role in molecular interactions and binding affinity. By encoding the partial charges of atoms, charge fingerprints can help in comparing the similarities and differences between molecules based on their charge distribution, and can assist in predicting the activity of compounds in biological systems or their physicochemical properties.
The calculation of charge fingerprints typically involves two main steps. First, the partial charges of atoms in the molecule are computed using a charge model, such as Gasteiger or MMFF94 in open babel there are several ways you can compute. Another quantum chemistry package is psi4 which can be utilized to calculate mulliken charges for each atom. These models are based on various approximations and empirical rules derived from quantum chemistry calculations and experimental data. Methods like Gasteiger’s method of charge equalization and also the more recent electronegativity equalization method (EEM) based on Sanderson’s
equation. Other methods such as semiempirical molecular…
