Temperature Accelerated Molecular Dynamics with Soft-Ratcheting Criterion Orients Enhanced Sampling by Low-Resolution Information

Prediction of PARP Inhibition with Proteochemometric Modelling and Conformal Prediction

Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules.

Identification of binding sites and favorable ligand binding moieties by virtual screening and self-organizing map analysis.

Applications of proteochemometrics - from species extrapolation to cell line sensitivity modelling

Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling.

Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects

Extending in silico mechanism-of-action analysis by annotating targets with pathways: application to cellular cytotoxicity readouts

Proteochemometric modeling in a Bayesian framework.

Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): Comparative study of 13 amino acid descriptor sets