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Drug and Target Discovery / Design with 3D Models of Everything Ruben Abagyan Computing heavy Lab light.

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Presentation on theme: "Drug and Target Discovery / Design with 3D Models of Everything Ruben Abagyan Computing heavy Lab light."— Presentation transcript:

1 Drug and Target Discovery / Design with 3D Models of Everything Ruben Abagyan Computing heavy Lab light

2 Target library (3K), Pocketome Compound library (7M) 3D homology modeling and design, DBases Compound (Pre-) Screening and Drug Repurposing Screening for a multi-target profile (3000 targets) Finding targets of leads from a phenotypic assay Predicting adverse effects of drugs and environmental compounds Research Interests

3 UCSD Lab Irina Kufareva, scientist Andrey Ilatovsky, postdoc Chris Edwards, SDSC, computer admin Current Students and Visitors Trevor Zandi protein design Kirti Zandhwal, grad student, drug repurposing Aina Ravna, Norway, vis. Scholar Anna Subbotina, Norway, grad student T. Schleret & Tibo Ali, Pharmacy students, France, Severe adverse effects Active UCSD Collaborations Tracy Handel lab, U01, chemokine receptors Pradipta Ghosh, breast cancer, GIV, protein design JoAnn Trejo, s.m. PAR1 inhibitors Marion Sewer, dev. LRH1 and SF1 Larissa Podust, CYP51 inh. for Chagas Active Outside UCSD Antibiotics&Sensors: FtsZ, β-lactamase : Kwok-Yin Wong lab, HKPU Edmond (Dik Lung) Ma, Baptist U. GPCR structures and modulators Ray Stevens lab, USC, U54 Mark Yeager, UVa, R01 Joel Linden’s LJIAI, Adenosine Receptors Partick Sexton, Arthur Christopoulos Larry Miller lab, Mayo, Arizona, diabetes Transporters: connexins (Yeager) Ravna & Sylte labs, Uni Tromso, Norway Sildenafil analogs as ABCC5 inhibitors. Green Chemistry, Endocrine Disruption Bruce Blumberg and TiPED team Funding NIGMS, GC R01 on modeling & docking U54 GPCR Network U01 on Chemokine Receptors Advancing Green Chemistry Funding NIGMS, GC R01 on modeling & docking U54 GPCR Network U01 on Chemokine Receptors Advancing Green Chemistry On-going Collaborations

4 Proposed SSPPS Collaborations Further develop projects with Tracy DD projects with Larissa, Marion, Dong and Jim New Projects/Interfaces: – Early Drug Alerts and therapeutic dbase analysis (with clinical faculty, Felix, Jeremiah,.. ) – Informatics, Data analysis, Web Servers and Databases – Massive Docking Compound Screens ( Jair ) – Discovery MOAs and potential Adverse Effects via Massive Target Screens – Rational Protein, Peptide and Cyclic Peptide designs – Develop projects with Dionicio (chemistry)

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