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Computer-Driven Discovery of GPCR Ligands with New Chemotypes and Functional Selectivity
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- 1 Intro
- 2 Structure-Function and Ligand design for GPCRs
- 3 Core Computational Technologies
- 4 Design of bitopic ligands for μ-Opioid Receptor
- 5 Modulating functional pathways of μ-Opioid receptor by targeting conserved Na* site
- 6 Ongoing and Emerging Directions Rational Structure-Based Ligand Design
- 7 Outline
- 8 How to Discover New Leads for a Protein Target?
- 9 Major Breakthroughs for Structure-Based VLS
- 10 REAL Space: On Demand Virtual Libraries for Screening
- 11 Proposed acceleration approaches
- 12 Idea: Use chemical modularity of REAL libraries
- 13 Selection of Minimal Fragments: Binding pose matters
- 14 V-SYNTHES Computational Benchmarking (with Binding Score & Pose selection)
- 15 Analogs-by-Catalog optimization of #523 series
- 16 V-SYNTHES 2.1-next level of scale and automation
- 17 V-SYNTHES collaborative applications to diverse targets
- 18 Enamine Libraries: from HTS to V-SYNTHES
- 19 Custom combinatorial libraries based on SuFEx "click" reaction
- 20 Novel Angiotensin AT2 antagonists for neuropathic pair From discovery to a (pre)clinical candidate
