Molecular similarity

LSim Linear Similarity

Linear scaling macromolecular electron density superposition.

On the functional significance of electron density protein structure alignments

Linear scaling approaches to Quantum Macromolecular Similarity: Evaluating the similarity function

Nonparametric regression applied to Quantitative Structure-Activity Relationships

Toward a global maximization of the molecular similarity function: Superposition of two molecules

Quantum Molecular Similarity Measures (QMSM) and the Atomic Shell Approximation (ASA)

Algorisme d'optimització global de les mesures de semblança quàntica molecular