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组会报告日程表

2013年上半年
日期题目期刊报告人
2013年4月8日无报告李嫣
2013年4月8日A Force Field with Discrete Displaceable Waters and Desolvation Entropy for Hydrated Ligand DockingJ. Med. Chem. 2012, 55, 623−638刘杰
2013年4月8日PUMA binding induces partial unfolding within BCL-xL to disrupt p53 binding and promote apoptosisNature Chemical Biology, 2013, 9, 163-168周宓
2013年4月8日Docking-based virtual screening of covalently binding ligands:An Orthogonal lead discovery approach.J. Med. Chem., 2013, 56:1478-1490.李婕
2013年4月8日How to Grow a Mind: Statistics, Structure, and AbstractionScience, Vol.331, pp. 1279-1285赵志雄
2013年4月8日MQN-Mapplet: Visualization of Chemical Space with Interactive Maps of DrugBank, ChEMBL, PubChem, GDB-11, and GDB-13J. Chem. Inf. Model. 2013, 53, 509-518.刘志海
2013年下半年
日期题目期刊报告人
2013年10月14日Directory of useful decoys, enhaced (DUD-E): Better ligands and decoys for better benchmarkingJ. Med. Chem., 2012, 55 (14), pp 6582-6594.李嫣
2013年10月14日Selectivity Data: Assessment, Predictions, Concordance, and ImplicationsJ.Med.Chem. 2013, 56, 6991-7002刘杰
2013年10月14日CSAR Data Set Release 2012: Ligands, Affinities, Complexes, and Docking Decoys

CSAR Benchmark Exercise 2011–2012: Evaluation of Results from Docking and Relative Ranking of Blinded Congeneric Series		J. Chem. Inf. Model., 2013, 53 (8), pp 1842-1852

J. Chem. Inf. Model., 2013, 53 (8), pp 1853-1870		刘宇晨
2013年10月14日VAMMPIRE: A Matched Molecular Pairs Database for Structure-Based Drug Design and Optimization.J. Med. Chem., 2013, 56 (12), pp 5203-5207李婕
2013年10月14日CSAR Benchmark Exercise of 2010: Selection of the ProteinLigand Complexes

CSAR Benchmark Exercise of 2010: Combined Evaluation Across All Submitted Scoring Functions		J. Chem. Inf. Model. 2011, 51, 2036-2046

J. Chem. Inf. Model. 2011, 51, 2115-2131		聂伟
2013年10月14日ChEMBL: a large-scale bioactivity database for drug discoveryNucleic Acids Research, 2012, Vol. 40, D1100-D1107.刘志海
2013年10月14日A New Protein-Protein Interaction Sensor Based on Tripartite Split-GFP AssociationScientific reports, 2013, 3: 2853. 周宓
2013年10月14日A Bioorthogonal Ligation Enabled by Click Cycloaddition of o‑Quinolinone Quinone Methide and Vinyl ThioetherJ. Am. Chem. Soc., 2013, 135 (13), pp 4996-4999李杨峰
2013年10月14日CrystalDock: A Novel Approach to Fragment-Based Drug DesignJ. Chem. Inf. Model., 2011, 51 (10), pp 2573-2580赵志雄
2014年上半年
日期题目期刊报告人
2014年3月31日improving the scoring of protein-ligand binding affinity by including the effects of structural water and electronic polarizationJ Chem Inf Model, 2013, 20;53(6):1306-14.李嫣
2014年3月31日Pathway Analysis for Drug Repositioning Based on Public Database MiningJ. Chem. Inf. Model. 2014, 54, 407-418刘杰
2014年3月31日Molecular Similarity in Medicinal ChemistryJ Med Chem. 2014, 57(8):3186-204.刘宇晨
2014年3月31日Homology modeling of human muscarinic acetylcholine receptorsJ. Chem. Inf. Model. 2014, 54:243-253.李婕
2014年3月31日KLIFS: A Knowledge-Based Structural Database To Navigate Kinase-Ligand Interaction SpaceJ. Med. Chem. 2014, 57, 249-277.聂伟
2014年3月31日Identifying the macromolecular targets of denovo-designed chemical entities through self-organizing map consensusPNAS, 2014, vol. 111, 4067-4072.刘志海
2014年3月31日Visualization and targeted disruption of protein interactions in living cellsNature Communications, 2013, 4: 2660周宓
2014年3月31日Structure-guided design of a selective BCL-XL inhibitorNature Chemical Biology, 2013, Vol. 9, pp. 390-397李杨峰
2014年下半年
日期题目期刊报告人
2014年11月6日Efficient discovery of bioactive scaffolds by activity-directed synthesisNature Chemistry, 2014, Vol. 6, pp. 872-876李杨峰
2014年11月6日The incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discoveryNature Chemistry, 2014, 6,575-583.聂伟
2014年11月6日Folding Simulations for Proteins with Diverse Topologies Are Accessible in Days with a Physics-Based Force Field and Implicit SolventJ. Am. Chem. Soc., 2014, 136 (40), pp 13959-13962刘宇晨
2014年11月7日Drug-Disease Association and Drug-Repositioning Predictions in Complex Diseases Using Causal Inference-Probabilistic Matrix FactorizationJ. Chem. Inf. Model. 2014, 54, 2562-2569刘杰
2014年11月7日The Role of the Acidity of N-Heteroaryl Sulfonamides as Inhibitors of Bcl-2 Family Protein-Protein InteractionsACS Med. Chem. Lett. 2013, 4, 186-190田杰
2014年11月7日Strategies to Calculate Water Binding Free Energies in Protein–Ligand ComplexesJ. Chem. Inf. Model., 2014, 54 (6), pp. 1623-1633李嫣
2014年11月7日HADDOCK2P2I: A Biophysical Model for Predicting the Binding Affinity of Protein−Protein Interaction InhibitorsJ. Chem. Inf. Model. 2014, 54, 826-836刘志海
2014年11月7日Ligand-Dependent Activation and Deactivation of the Human Adenosine A2A Receptor.J. Am. Chem. Soc. 2013, 135, 8749−8759.李婕
2014年11月7日Identifying Small Molecules which Inhibit Autophagy a Phenotypic Screen Using Image-Based High-Content Cell AnalysisCurr Chem Genomics Transl Med, 2014, 8, 3-15周宓
2014年11月7日To Be or Not to Be? How Selective Autophagy and Cell Death Govern Cell FateCell, 2014, 157(1), pp. 65-75李晴
2014年下半年第二轮
日期题目期刊报告人
2014年12月15日A strategy for the diversity-oriented synthesis of macrocyclic scaffolds using multidimensional couplingNature Chemistry, 2013, Vol. 5, pp. 861-867李杨峰
2014年12月15日Covalent docking of large libraries for the discovery of chemical probesNat. Chem. Biol. 10, 1066-1072 (2014).聂伟
2014年12月15日A highly potent and selective Vps34 inhibitor alters vesicle trafficking and autophagyNature Chemical Biology, 2014, Vol.10, 1013-1019李晴
2014年12月15日Discovery of 1-[2-Fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one (TAK-063), a Highly Potent, Selective, and Orally Active Phosphodiesterase 10A (PDE10A) Inhibitor J. Med. Chem., 2014, 57 (22), pp 9627-9643田杰
2014年12月15日OOMMPPAA: A Tool To Aid Directed Synthesis by the Combined Analysis of Activity and Structural DataJ. Chem. Inf. Model. 2014, 54, 2636-2646刘志海

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