Search Results - "Langenaeker, Wilfried"

Spectrophores as one-dimensional descriptors calculated from three-dimensional atomic properties: applications ranging from scaffold hopping to multi-target virtual screening by Gladysz, Rafaela, Dos Santos, Fabio Mendes, Langenaeker, Wilfried, Thijs, Gert, Augustyns, Koen, De Winter, Hans

“…Spectrophores are novel descriptors that are calculated from the three-dimensional atomic properties of molecules. In our current implementation, the atomic…”
Get full text

Prediction of blood–brain partitioning: A model based on ab initio calculated quantum chemical descriptors by Van Damme, Sofie, Langenaeker, Wilfried, Bultinck, Patrick

“…A new model for the prediction of log BB, a penetration measure through the blood–brain barrier, based on a molecular set of 82 diverse molecules is developed…”
Get full text

Determination of absolute configuration via vibrational circular dichroism by Kuppens, Tom, Bultinck, Patrick, Langenaeker, Wilfried

“…Vibrational circular dichroism (VCD) provides a growing and promising technology for the determination of the absolute configuration of molecules in solution,…”
Get full text

Hund?s multiplicity rule: a unified interpretation by Liu, Shubin, Langenaeker, Wilfried

Get full text

Mechanism of [2 + 1] Cycloadditions of Hydrogen Isocyanide to Alkynes:  Molecular Orbital and Density Functional Theory Study by Nguyen, Loc Thanh, Le, Trung Ngoc, De Proft, Frank, Chandra, Asit K, Langenaeker, Wilfried, Nguyen, Minh Tho, Geerlings, Paul

“…The reactions of hydrogen isocyanide (HN⋮C) with various simple alkynes (HC⋮C−X, with X = H, CH3, NH2, F), formally [2 + 1] cycloadditions, have been studied…”
Get full text

Ab Initio and Density Functional Theory Study of the Geometry and Reactivity of Benzyne, 3-Fluorobenzyne, 4-Fluorobenzyne, and 4,5-Didehydropyrimidine by Langenaeker, Wilfried, De Proft, Frank, Geerlings, Paul

“…The geometries and reactivity of three intermediates of the aromatic nucleophilic substitution, 3-fluorobenzyne, 4-fluorobenzyne, and 4,5-didehydropyrimidine,…”
Get full text

Systematic Study of the Quality of Various Quantum Similarity Descriptors. Use of the Autocorrelation Function and Principal Component Analysis by Boon, Greet, Langenaeker, Wilfried, De Proft, Frank, De Winter, Hans, Tollenaere, Jan P, Geerlings, Paul

“…The quality of various quantum similarity descriptors is studied systematically for a series of peptide isosteres important in pharmacology. To cope with the…”
Get full text

The use of density functional theory-based reactivity descriptors in molecular similarity calculations by Boon, Greet, De Proft, Frank, Langenaeker, Wilfried, Geerlings, Paul

“…Molecular similarity is studied via density functional theory-based similarity indices using a numerical integration method. Complementary to the existing…”
Get full text

Fast Calculation of Quantum Chemical Molecular Descriptors from the Electronegativity Equalization Method by Bultinck, Patrick, Langenaeker, Wilfried, Carbó-Dorca, Ramon, Tollenaere, Jan P

“…The use of the Electronegativity Equalization Method (EEM) is presented for high performance calculation of molecular electrostatic descriptors, giving quite…”
Get full text