IIT Publications Search

2021
Decherchi S., Grisoni F., Tiwary P., Cavalli A.
Editorial: Molecular Dynamics and Machine Learning in Drug Discovery
Frontiers in Molecular Biosciences, vol. 8
2021
Bertazzo M., Gobbo D., Decherchi S., Cavalli A.
Machine Learning and Enhanced Sampling Simulations for Computing the Potential of Mean Force and Standard Binding Free Energy
Journal of Chemical Theory and Computation, vol. 17, (no. 8), pp. 5287-5300
2021
Riccardi L., Decherchi S., Rocchia W., Zanoni G., Cavalli A., Mancin F., De Vivo M.
Molecular Recognition by Gold Nanoparticle-Based Receptors as Defined through Surface Morphology and Pockets Fingerprint
Journal of Physical Chemistry Letters, vol. 12, (no. 23), pp. 5616-5622
2021
Gardini E., Ferrarotti M.J., Cavalli A., Decherchi S.
Using Principal Paths to Walk Through Music and Visual Art Style Spaces Induced by Convolutional Neural Networks
Cognitive Computation, vol. 13, (no. 2), pp. 570-582
2020
Ferraro M., Decherchi S., De Simone A., Recanatini M., Cavalli A., Bottegoni G.
Multi-target dopamine D3 receptor modulators: Actionable knowledge for drug design from molecular dynamics and machine learning
European Journal of Medicinal Chemistry, vol. 188
2020
Gobbo D., Ballone P., Decherchi S., Cavalli A.
Solubility Advantage of Amorphous Ketoprofen. Thermodynamic and Kinetic Aspects by Molecular Dynamics and Free Energy Approaches
Journal of Chemical Theory and Computation, vol. 16, (no. 7), pp. 4126-4140
2020
Gardini E., Giorgi F.M., Decherchi S., Cavalli A.
Spathial: An R package for the evolutionary analysis of biological data
Bioinformatics, vol. 36, (no. 17), pp. 4664-4667
2020
Decherchi S., Cavalli A.
Thermodynamics and Kinetics of Drug-Target Binding by Molecular Simulation
Chemical Reviews, vol. 120, (no. 23), pp. 12788-12833
2019
Ragusa E., Gastaldo P., Zunino R., Ferrarotti M.J., Rocchia W., Decherchi S.
Cognitive Insights into Sentic Spaces Using Principal Paths
Cognitive Computation, vol. 11, (no. 5), pp. 656-675
2019
Ferrarotti M.J., Rocchia W., Decherchi S.
Finding Principal Paths in Data Space
IEEE Transactions on Neural Networks and Learning Systems, vol. 30, (no. 8), pp. 2449-2462
2019
Gobbo D., Piretti V., Di Martino R.M.C., Tripathi S.K., Giabbai B., Storici P., Demitri N., Girotto S., Decherchi S., Cavalli A.
Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations
Journal of Chemical Theory and Computation, vol. 15, (no. 8), pp. 4646-4659
2019
Decherchi S., Spitaleri A., Stone J., Rocchia W.
NanoShaper-VMD interface: Computing and visualizing surfaces, pockets and channels in molecular systems
Bioinformatics, vol. 35, (no. 7), pp. 1241-1243
2019
La Sala G., Olieric N., Sharma A., Viti F., de Asis Balaguer Perez F., Huang L., Tonra J.R., Lloyd G.K., Decherchi S., Diaz J.F., Steinmetz M.O., Cavalli A.
Structure, Thermodynamics, and Kinetics of Plinabulin Binding to Two Tubulin Isotypes
Chem, vol. 5, (no. 11), pp. 2969-2986