Stimulated by the difficulty of deriving effective kinetic energy functionals of the electron density, the authors consider using the local kinetic energy as the fundamental descriptor for molecular systems. In this ansatz, the electron density must be expressed as a functional of the local kinetic energy. There are similar results for other quantities, including the local temperature and the K...

In this work we propose a method for protein classification based on a texture descriptor, called local phase quantization that utilizes phase information computed from the image extracted from the 3-D tertiary structure of a given protein. To build this texture, the Euclidean distance is calculated between all the atoms that belong to the protein backbone. Moreover, we study classification fus...

Table ESI1 List of top 20 molecular descriptors and the corresponding regression coefficient (RC) associated with promoting (positive RC) or preventing (negative RC) a particular defect for PLS models describing the total number of defects. Descriptors prefixed with ‘∆’ relate to the difference in the molecular descriptor of the monomer components, whereas non-prefixed descriptors relate to the...

Alzheimer’s disease (AD) as a complicated and progressive neurodegenerative disorder is the most common form of dementia and memory loss. On account of the multifactorial etiology of AD, the multi-target-directed ligand (MTDL) approach is a promising method in searching new drug candidates for this disease. Here, in this paper more than 500 tacrine-coumarin hybrids have been designed and drug-l...

The tumor-node-metastasis (TNM) staging system for lung cancer has been modified since its first edition in the late 1960s. Its seventh edition has been recently published and, for the first time, a truly worldwide database was analyzed in order to propose modifications in the staging. Significant changes have been made in the tumor and metastasis descriptors. Although the recommendations for t...

Insubria QSPR PaDEL-Descriptor model for Vapor Pressure prediction of Polybrominated Diphenyl Ethers. 1.2.Other related models: E. Papa, S. Kovarich, P. Gramatica, 2009, Validation and Inspection of the Applicability Domain of QSPR Models for Physicochemical Properties of Polybrominated Diphenyl Ethers, QSAR & Comb.Sci. 28, 790-796. [9] 1.3.Software coding the model: [1]PaDEL-Descriptor 2.18 A ...

In this paper, we derive a reactivity descriptor stemming from the Fermi-Dirac population scheme, applied to density functional calculations on molecular systems. Assuming that orbitals only marginally change when temperature is slightly increased 0 K, study response of electron in temperature. Connection with usual conceptual theory descriptors made, and T-variation for some representative exa...

A new molecular descriptor, nConf20, based on chemical connectivity, is presented which captures the accessible conformational space of a molecule. Currently the best available two-dimensional descriptors for quantifying the flexibility of a particular molecule are the rotatable bond count (RBC) and the Kier flexibility index. We present a descriptor which captures this information by sampling ...

Insubria QSPR PaDEL-Descriptor model for Melting Point prediction of Polybrominated Diphenyl Ethers. 1.2.Other related models: E. Papa, S. Kovarich, P. Gramatica, 2009, Validation and Inspection of the Applicability Domain of QSPR Models for Physicochemical Properties of Polybrominated Diphenyl Ethers, QSAR & Comb.Sci. 28, 790-796. [10] 1.3.Software coding the model: [1]PaDEL-Descriptor 2.18 A ...