Mu.Ta.Lig - COST ACTION CA15135

Dr. Simon CROSS

14 June 2016


General information

Name: Simon
Surname: Cross
Cell phone number with international prefix: +
Country: UK
Affiliation: Molecular Discovery Ltd
Gender: F □ M X
Year of the PhD title: 2001
Personal web page: http://
Previous COST participation: No X Yes □


List of 10 selected publications within last 5 years

1. Siragusa L, Cross S, Baroni M, Goracci L, Cruciani G. BioGPS: Navigating biological space to predict polypharmacology, off-targeting, and selectivity. Proteins: Structure, Function, and Bioinformatics 2015, 83, 517-532.
2. Siragusa L, Spyrakis F, Goracci L, Cross S, Cruciani G. BioGPS: The Music for the Chemo- and Bioinformatics Walzer. Mol. Informatics 2014, 33, 446-453.
3. Artese A, Cross S, Costa G, Distinto S, Parrotta L, Alcaro S, Ortuso F, Cruciani G. Molecular interaction fields in drug discovery: recent advances and future perspectives. WIREs Comput Mol Sci 2013, 3:594-613.
4. Cross S, Baroni M, Goracci L, and Cruciani G. GRID-Based Three-Dimensional Pharmacophores I: FLAPpharm, a Novel Approach for Pharmacophore Elucidation. J. Chem. Inf. Model. 2012, 52(10):2587-2598.
5. Cross S, Ortuso F, Baroni M, Costa G, Distinto S, Moraca F, Alcaro S, and Cruciani G. GRID-Based Three-Dimensional Pharmacophores II: PharmBench, a Benchmark Data Set for Evaluating Pharmacophore Elucidation Methods. J. Chem. Inf. Model. 2012, 52(10):2599-2608.
6. Cross S, Baroni M, Carosati E, Benedetti P and Clementi S. FLAP: GRID Molecular Interaction Fields in Virtual Screening. Validation using the DUD Data Set. J. Chem. Inf. Model., 2010, 50 (8), pp 1442–1450.


Main skills and expertise (up to 5)

1. GRID molecular interaction fields (MIF) in drug discovery
2. Molecule & Cavity comparison
3. Docking
4. Pharmacophore modelling
5. Software and algorithm development


Main equipment/facilities available in the participants’ lab (up to 5)

1. Computational facilities
2. Software for computational chemistry
3. Research and application expertise



Short personal activity proposal for the COST Action CA15135 (max 1000 characters)

The MuTaLig proposal fits well with our expertise in polypharmacological modelling, with our BioGPS software that is an extension of both FLAP and GRID.


With BioGPS, FLAP, and GRID we are able to compare protein binding sites and explore differences and similarities from the ligand perspective; these differences and similarities can be used to directly in searching for ligands in a modified structure-based design or screening approach.


We are interested to collaborate with specific partners in projects where BioGPS may be applied, for example with partners who have experimental capability.


Work Group preference: score from 1 (preferred) to 4 (not preferred)

Work Group of the CA15135 COST Action Score
WG1: Development of new chemical entities  
WG2: Selection of biological targets and assessment of biological data  
WG3: Development of chemical databases  
WG4: Development of Computational methods for multiple ligand design and discovery X