Recent developments of the chemistry development kit (CDK)-an open-source java library for chemo-and bioinformatics
The Chemistry Development Kit (CDK) provides methods for common tasks in molecular
informatics, including 2D and 3D rendering of chemical structures, I/O routines, SMILES …
informatics, including 2D and 3D rendering of chemical structures, I/O routines, SMILES …
Applications of 2D descriptors in drug design: a DRAGON tale
AM Helguera, RD Combes… - Current topics in …, 2008 - ingentaconnect.com
In order to minimize expensive drug failures, is essential to determine potential activity,
toxicity and ADME problems as early as possible. In view of the large libraries of compounds …
toxicity and ADME problems as early as possible. In view of the large libraries of compounds …
Beware of q2!
A Golbraikh, A Tropsha - Journal of molecular graphics and modelling, 2002 - Elsevier
Validation is a crucial aspect of any quantitative structure–activity relationship (QSAR)
modeling. This paper examines one of the most popular validation criteria, leave-one-out …
modeling. This paper examines one of the most popular validation criteria, leave-one-out …
Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection
A Golbraikh, A Tropsha - Molecular diversity, 2000 - Springer
One of the most important characteristics of Quantitative Structure ActivityRelashionships
(QSAR) models is their predictive power. The latter can bedefined as the ability of a model to …
(QSAR) models is their predictive power. The latter can bedefined as the ability of a model to …
Eccentric connectivity index: A novel highly discriminating topological descriptor for structure− property and structure− activity studies
V Sharma, R Goswami, AK Madan - Journal of chemical …, 1997 - ACS Publications
A novel, distance-cum-adjacency topological descriptor, termed as eccentric connectivity
index, has been conceptualized, and its discriminating power has been investigated with …
index, has been conceptualized, and its discriminating power has been investigated with …
A widely applicable set of descriptors
P Labute - Journal of Molecular Graphics and Modelling, 2000 - Elsevier
Three sets of molecular descriptors computable from connection table information are
defined. These descriptors are based on atomic contributions to van der Waals surface area …
defined. These descriptors are based on atomic contributions to van der Waals surface area …
Hyperbolic relational graph convolution networks plus: a simple but highly efficient QSAR-modeling method
Accurate predictions of druggability and bioactivities of compounds are desirable to reduce
the high cost and time of drug discovery. After more than five decades of continuing …
the high cost and time of drug discovery. After more than five decades of continuing …
The two-component system CprRS senses cationic peptides and triggers adaptive resistance in Pseudomonas aeruginosa independently of ParRS
L Fernández, H Jenssen, M Bains… - Antimicrobial agents …, 2012 - Am Soc Microbiol
Cationic antimicrobial peptides pass across the outer membrane by interacting with
negatively charged lipopolysaccharide (LPS), leading to outer membrane permeabilization …
negatively charged lipopolysaccharide (LPS), leading to outer membrane permeabilization …
QSAR modeling of the blood–brain barrier permeability for diverse organic compounds
Purpose Development of externally predictive Quantitative Structure–Activity Relationship
(QSAR) models for Blood–Brain Barrier (BBB) permeability. Methods Combinatorial QSAR …
(QSAR) models for Blood–Brain Barrier (BBB) permeability. Methods Combinatorial QSAR …
Temperature-dependent density and viscosity prediction for hydrocarbons: machine learning and molecular dynamics simulations
Machine learning-based predictive models allow rapid and reliable prediction of material
properties and facilitate innovative materials design. Base oils used in the formulation of …
properties and facilitate innovative materials design. Base oils used in the formulation of …