Almond

Please note: Almond has been superceded by Pentacle - if you are interested in producing GRIND descriptors, we strongly recommend evaluating Pentacle instead.

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.

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