Almond
Traditional methods for 3D-QSAR rely upon an alignment step that
often introduce bias. ALMOND is a program specifically developed
for generating and handling alignment independent descriptors called
GRIND (GRid INdependent Descriptors). These are a new generation
of 3D-molecular descriptors with application in 3D-QSAR, QSAR, virtual
screening, design of combinatorial libraries, selectivity studies
and in any field where 3D quantitative pharmacophoric description
for (macro)molecules is needed.
GRIND descriptors are alignment independent, based on Molecular
Interaction Fields and pharmacophore concepts, highly relevant with
respect to the biological and pharmacological properties of the
compounds, fast to compute, very compact to store, interpretable
with the help of interactive graphic tools.
ALMOND includes a complete package of chemometric tools adapted
to the specific requirements of the new variables. With ALMOND software,
biomolecule characterisation, binding site studies, selectivity
studies, Quantitative Structure-Metabolism Relationships and Quantitative
Structure-Transport Relationships are also possible.