Lipophilicity in drug design: An overview of lipophilicity descriptors in 3D-QSAR studies
The pharmacophore concept is a fundamental cornerstone in drug discovery, playing a
critical role in determining the success of in silico techniques, such as virtual screening and …
critical role in determining the success of in silico techniques, such as virtual screening and …
Novel inhibitors of anthrax edema factor
D Chen, M Misra, L Sower, JW Peterson… - Bioorganic & medicinal …, 2008 - Elsevier
Several pathogenic bacteria produce adenylyl cyclase toxins, such as the edema factor (EF)
of Bacillus anthracis. These disturb cellular metabolism by catalyzing production of …
of Bacillus anthracis. These disturb cellular metabolism by catalyzing production of …
Assessing the performance of mixed strategies to combine lipophilic molecular similarity and docking in virtual screening
The accuracy of structure-based (SB) virtual screening (VS) is heavily affected by the scoring
function used to rank a library of screened compounds. Even in cases where the docked …
function used to rank a library of screened compounds. Even in cases where the docked …
Development and validation of hydrophobic molecular fields derived from the quantum mechanical IEF/PCM‐MST solvation models in 3D‐QSAR
T Ginex, J Muñoz‐Muriedas, E Herrero… - Journal of …, 2016 - Wiley Online Library
Since the development of structure–activity relationships about 50 years ago, 3D‐QSAR
methods belong to the most refined ligand‐based in silico techniques for prediction of …
methods belong to the most refined ligand‐based in silico techniques for prediction of …
[图书][B] Theoretical and Quantum Chemistry at the Dawn of the 21st Century
T Chakraborty, R Carbo-Dorca - 2018 - books.google.com
This volume, edited by a well-known specialist in the field of theoretical chemistry, gathers
together a selection of papers on theoretical chemistry within the themes of mathematical …
together a selection of papers on theoretical chemistry within the themes of mathematical …
Determination of physicochemical properties and degradation kinetics of triamcinolone acetonide palmitate in vitro
C Peng, C Liu, X Tang - Drug development and industrial pharmacy, 2010 - Taylor & Francis
Purpose: Triamcinolone acetonide palmitate (TAP) is a lipophilic prodrug of triamcinolone
acetonide (TAA) to improve the insoluble TAA physicochemical properties for the …
acetonide (TAA) to improve the insoluble TAA physicochemical properties for the …
Application of the quantum mechanical IEF/PCM-MST hydrophobic descriptors to selectivity in ligand binding
T Ginex, J Munoz-Muriedas, E Herrero, E Gibert… - Journal of molecular …, 2016 - Springer
We have recently reported the development and validation of quantum mechanical (QM)-
based hydrophobic descriptors derived from the parametrized IEF/PCM-MST continuum …
based hydrophobic descriptors derived from the parametrized IEF/PCM-MST continuum …
On the transferability of fractional contributions to the hydration free energy of amino acids
This study reports the application of the quantum mechanical self-consistent reaction field
MST method to compute the solvation profile in water of the twenty natural amino acids. The …
MST method to compute the solvation profile in water of the twenty natural amino acids. The …
On the Use of Quantum Mechanical Solvation Continuum Models in Drug Design: IEF/PCM-MST Hydrophobic Descriptors in 3D-QSAR Analysis of AMPA Inhibitors
T Ginex, E Herrero, E Gibert… - … at the Dawn of the 21st …, 2018 - api.taylorfrancis.com
Drug Design................................................................................... 524 19.4 The QM Continuum
Solvation MST Model.................................. 527 19.5 3D-QSAR MST-Based Analysis of AMPA …
Solvation MST Model.................................. 527 19.5 3D-QSAR MST-Based Analysis of AMPA …
Solució d'alt rendiment per a química computacional
A Herrero Roselló - 2017 - openaccess.uoc.edu
El propòsit d'aquesta document és explicar el procediment seguit en l'acceleració de
PharmScreen, un software científic desenvolupat per l'empresa Pharmacelera …
PharmScreen, un software científic desenvolupat per l'empresa Pharmacelera …