Pharmacophore modeling and molecular docking led to the discovery of inhibitors of human immunodeficiency virus-1 replication targeting the human cellular aspartic acid-glutamic acid-alanine-aspartic acid box polypeptide 3.
Maga G, Falchi F, Garbelli A, Belfiore A, Witvrouw M, Manetti F, Botta M, J Med Chem, 2008 Nov 13 - link

Synthesis, in vitro, and in vivo biological evaluation and molecular docking simulations of chiral alcohol and ether derivatives of the 1,5-diarylpyrrole scaffold as novel anti-inflammatory and analgesic agents.
Biava M, Porretta GC, Poce G, Supino S, Manetti F, Forli S, Botta M, Sautebin L, Rossi A, Pergola C, Ghelardini C, Norcini M, Makovec F, Giordani A, Anzellotti P, Cirilli R, Ferretti R, Gallinella B, La Torre F, Anzini M, Patrignani P, Bioorg Med Chem, 2008 Sep 1 - link

Synthesis, biological evaluation, and enzyme docking simulations of 1,5-diarylpyrrole-3-alkoxyethyl ethers as selective cyclooxygenase-2 inhibitors endowed with anti-inflammatory and antinociceptive activity.
Anzini M, Rovini M, Cappelli A, Vomero S, Manetti F, Botta M, Sautebin L, Rossi A, Pergola C, Ghelardini C, Norcini M, Giordani A, Makovec F, Anzellotti P, Patrignani P, Biava M, J Med Chem, 2008 Aug 14 - link

Synthesis, biological evaluation and docking studies of 4-amino substituted 1H-pyrazolo[3,4-d]pyrimidines.
Schenone S, Brullo C, Bruno O, Bondavalli F, Mosti L, Maga G, Crespan E, Carraro F, Manetti F, Tintori C, Botta M, Eur J Med Chem, 2008 Dec - link

A combination of docking/dynamics simulations and pharmacophoric modeling to discover new dual c-Src/Abl kinase inhibitors.
Manetti F, Locatelli GA, Maga G, Schenone S, Modugno M, Forli S, Corelli F, Botta M, J Med Chem, 2006 Jun 1 - link

A combination of molecular dynamics and docking calculations to explore the binding mode of ADS-J1, a polyanionic compound endowed with anti-HIV-1 activity.
Manetti F, Tintori C, Armand-Ugon M, Clotet-Codina I, Massa S, Ragno R, Este JA, Botta M, J Chem Inf Model, 2006 May-Jun - link

HIV-reverse transcriptase inhibition: inclusion of ligand-induced fit by cross-docking studies.
Ragno R, Frasca S, Manetti F, Brizzi A, Massa S, J Med Chem, 2005 Jan 13 - link

Research on anti-HIV-1 agents. Investigation on the CD4-Suradista binding mode through docking experiments.
Manetti F, Corelli F, Mongelli N, Borgia AL, Botta M, J Comput Aided Mol Des, 2000 May - link