Ringtail: A Python Tool for Efficient Management and Storage of Virtual Screening Results. - Althea T. Hansel-Harris; Diogo Santos-Martins; Niccolò Bruciaferri; Andreas F. Tillack; Matthew Holcomb; Stefano Forli (J. Chem. Inf. Model., 2023)

Reactive Docking: A Computational Method for High-Throughput Virtual Screenings of Reactive Species. - Giulia Bianco; Matthew Holcomb; Diogo Santos-Martins; Andreas F. Tillack; Althea T. Hansel-Harris; Stefano Forli (J. Chem. Inf. Model., 2023)

CosolvKit: a Versatile Tool for Cosolvent MD Preparation and Analysis. - Niccolò Bruciaferri; Jérôme Eberhardt; Manuel A. Llanos; Johannes R. Loeffler; Matthew Holcomb; Monica L. Fernández-Quintero; Diogo Santos-Martins; Andrew B. Ward; Stefano Forli (J. Chem. Inf. Model., 2024)

A multidimensional dataset for structure-based machine learning. - Matthew Holcomb; Stefano Forli (Nat. Comput. Sci., 2024)

Synergy of machine learning and density functional theory calculations for predicting experimental Lewis base affinity and Lewis polybase binding atoms. - Hieu Huynh; Khanh Le; Linh Vu; Trang Nguyen; Matthew Holcomb; Stefano Forli; Hung Phan (J. Comput. Chem., 2024)