Rome Center for Molecular Design (CHIM/08)

Attività di ricerca

RCMD is involved in several activities:

  • Development of theoretical models in the field of medicinal chemistry. The models rely on ligand-based techniques such as quantitative structure activity relationships (QSAR) either bi-dimensional (2D) or three-dimensional (3-D). Moreover structure based models are also built by means of comparative molecular binding energy analyses (COMBINE).
  • Implementation of algorithm to be used for the building of QSAR and COMBINE models
  • Implementation of scientific websites:
  • The 3D-QSAR portal for the automatic building of QSAR, 3-D QSAR and COMBINE models
  • Web site for NMR, MS and HPLC data from food and food extracts
  • Quantum Chemical calculation to evaluate sugar degradation
  • Application of QSAR, 3-D QSAR and COMBINE models in conjunction with molecular docking software in virtual screening to select bioactive compounds
  • Essential oil extraction, chemical analysis and their biological evaluation in collaboration with a network of collaborators either national or international
  • Application of Machine Learning algrithms to complex mixtures (Essential Oils) to identify the most active/toxic components
Collaborazioni nazionali e internazionali
  • Mijat Bozovic from Montenegro University: active collaboration in evaluating the essential oils
  • Milan Mladenovic from Kragujevac University (Serbia): active collaboration in developing 3-D QSAR and COMBINE models to select bioactive compound to be acquired from vendors.
  • Garland Marshal from Washington University of St Louis (Missouri): active collaboration in the design of new algorothms
  • Vanja Tadic from Belgrade University (Serbia): active collaboration in chemical characterization of essential oil and plant extracts
  • Gilbert Kirsch from Université de Lorraine, METZ (Francia): active collaboration in developing the synthesis of compounds designed by computational approaches
Strumentazione
  • Several PC either desktop or laptop for data analysis.
  • Several workstation server for calculation
  • A four 1080 GPU as Calculation server 
  • A four 2080 GPU as Calculation server
  • A two 108 GPU and 32 CPU cores as web server
  • A File system server with 40 TB of disk space
  • Calculation servers for a total of about 200 cores
Settori ERC
  • PE4_3 Molecular architecture and Structure
  • PE4_13 Theoretical and computational chemistry
  • PE5_18 Molecular chemistry
  • PE6_4 Theoretical computer science, formal methods, and quantum computing
  • PE6_7 Artificial intelligence, intelligent systems, multi agent systems
  • PE6_8 Computer graphics, computer vision, multi media, computer games
  • PE6_10 Web and information systems, database systems, information retrieval and digital
  • PE6_11 Machine learning, statistical data processing and applications using signal processing
  • PE6_12 Scientific computing, simulation and modelling tools
  • PE6_13 Bioinformatics, biocomputing, and DNA and molecular computation
  • LS2_10 Bioinformatics
  • LS2_11 Computational biology
  • LS7_3 Pharmacology, pharmacogenomics, drug discovery and design, drug therapy
  • LS9_5 Food sciences
Finanziamenti
  • Progetti di Ricerca di Università Anno 2015 - prot. C26A15988X
  • Domanda di finanziamento per Congressi e Convegni dell'anno 2016 Anno: 2015 - prot. C26C152KTJ
  • 2016. Computational Medicinal Chemistry WorkShop Finanziamenti per convegni, seminari, workshop - Classe a Responsabile: RAGNO Rino Numero protocollo: CC216154A6F13C39
  • 2016. MOTYA and the INTERACTION OF MEDITERRANEAN CULTURES in the Second and First Millennium BC - interdisciplinary approaches Scavi Archeologici - Scavi Archeologici Responsabile: NIGRO Lorenzo - 10 Doc./Ric. - 11 Dott./Ass./Spec. - 2 Altro Numero protocollo: SA116154BE659EEC
  • 2016. Targeting the lysine-specific histone demethylase LSD1 for development of new anticancer agents Progetti di Ricerca Grandi - Progetti Grandi Responsabile: MAI Antonello - 4 Doc./Ric. - 1 Dott./Ass./Spec. - 0 Altro Numero protocollo: RG116154BED07FE9
  • 2017. Motya: investigating ancient Mediterranean cultures. Excavation, interdisciplinary study and analyses, interpretation and outreach. Scavi Archeologici - Scavi Archeologici Responsabile: NIGRO Lorenzo - 7 Doc./Ric. - 12 Dott./Ass./Spec. - 43 Altro Numero protocollo: SA11715C7D7BF225
  • 2017. Disruptor of Telomeric Silencing 1-Like (DOT1L): identificazione di nuova classe di inibitori non nucleosidici mediante approacci ligand-based e structured-based. Progetti per Avvio alla Ricerca - Tipo 1 Responsabile: SABATINO MANUELA - 1 Tutor - 0 Dott./Ass./Spec. Numero protocollo: AR11715C81EEA2F2
Pubblicazioni

In the following links is the list of publications as found in the scopus database

Scopus

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