Recent progress in understanding activity cliffs and their utility in medicinal chemistry.
about
Asymmetric binding to NS5A by daclatasvir (BMS-790052) and analogs suggests two novel modes of HCV inhibition.Exploiting Protein Conformational Change to Optimize Adenosine-Derived Inhibitors of HSP70.Cheminformatics analysis of the AR agonist and antagonist datasets in PubChemQSAR modeling: where have you been? Where are you going to?Systematic artifacts in support vector regression-based compound potency prediction revealed by statistical and activity landscape analysisData set modelability by QSARMatched molecular pair-based data sets for computer-aided medicinal chemistry.OOMMPPAA: a tool to aid directed synthesis by the combined analysis of activity and structural data.On the validity versus utility of activity landscapes: are all activity cliffs statistically significant?Advances in quantitative structure-activity relationship models of anti-Alzheimer's agents.Activity cliff networks for medicinal chemistry.Novel HIV-1 non-nucleoside reverse transcriptase inhibitors: a patent review (2011-2014).Synthetic biology for the directed evolution of protein biocatalysts: navigating sequence space intelligently.Activity and property landscape modeling is at the interface of chemoinformatics and medicinal chemistry.Activity landscape of DNA methyltransferase inhibitors bridges chemoinformatics with epigenetic drug discovery.QSAR studies in the discovery of novel type-II diabetic therapies.Representation and identification of activity cliffs.Advancing the activity cliff concept, part II.Lessons learned from the design of chemical space networks and opportunities for new applications.Advances in Activity Cliff Research.Monitoring global growth of activity cliff information over time and assessing activity cliff frequencies and distributions.Evolution of the activity cliff concept for structure-activity relationship analysis and drug discovery.Activity landscape analysis of novel 5[Formula: see text]-reductase inhibitors.Systematic Assessment of Molecular Selectivity at the Level of Targets, Bioactive Compounds, and Structural Analogues.Identification of Interaction Hot Spots in Structures of Drug Targets on the Basis of Three-Dimensional Activity Cliff Information.Strong nonadditivity as a key structure-activity relationship feature: distinguishing structural changes from assay artifacts.Formation of activity cliffs is accompanied by systematic increases in ligand efficiency from lowly to highly potent compounds.Structure-based predictions of activity cliffs.Advancing the activity cliff concept.Mapping of inhibitors and activity data to the human kinome and exploring promiscuity from a ligand and target perspective.From bird's eye views to molecular communities: two-layered visualization of structure-activity relationships in large compound data sets.Design of an activity landscape view taking compound-based feature probabilities into account.eTOX ALLIES: an automated pipeLine for linear interaction energy-based simulations.Rationalizing Promiscuity Cliffs.Activity cliff clusters as a source of structure-activity relationship information.Hierarchical Analysis of Bioactive Matched Molecular Pairs, Encoded Chemical Transformations, and Associated Substructures.QSAR and Molecular Modeling Approaches for Prediction of Drug Metabolism
P2860
Q27335920-30AE148B-B669-45A7-B545-A0503D5F5992Q27704725-CA684D62-6470-4427-93F6-433409FDA28FQ27902254-7DE7D61F-DF0F-4DB2-809B-6352362446B4Q28222668-EDF6155A-F8A2-4BBA-AB1C-639FD363168CQ28543875-993414A9-ABF2-420E-B802-F29B0535BC3BQ30697560-B6386FD1-8AC6-46AA-B78B-FC31EF06E714Q30777295-C15515EA-126C-4DDA-B52B-EC6E9F017750Q30854428-BF0C446A-43F5-418F-9485-29E464211163Q33611814-546D1FDA-BDD4-40A1-8944-28A29F52E45EQ38206286-06EB95E2-5754-4533-8DF2-AD4FBAD48FF8Q38243627-B624F11D-696A-455B-9781-6F2250A20C09Q38260066-B9A5E101-496E-44E6-AC43-53609EF5EC0AQ38287400-BC2546CF-39CE-464C-8980-3D6FDEE6C2B0Q38541498-09DE18D1-DB3E-475E-853C-C3A92A8E4CA4Q38569747-1E886035-0036-4499-A8A0-CAA9442F8D46Q38630598-DB114BAB-DEE0-4838-AE23-269B9E389391Q38689897-AA876214-EF17-4F42-943D-BD8DF396E742Q38713250-162BFCB4-8B26-4B46-A96E-7C4B44D4A189Q38899445-6B9EDF12-F730-440A-8D98-CF0A25F7740EQ38918857-A067C34B-E8E0-45D2-A786-37C9CEEAA8BFQ38967991-B7CC0C75-0E9F-4D3D-B236-A2C2D941099CQ39103715-9C8AC18F-8853-4543-B6C5-C46620739141Q40037633-F2C71094-F006-4E93-9084-CD0A6B35AD9FQ40551190-4B3163E4-80D7-435A-A1B7-2175C266966EQ40816292-253F0EF3-421E-4C20-8ED3-FBB2FAF35C8AQ41245616-F64330CC-77BF-461E-AD45-F250D6B0D3F6Q41889508-E526BC4F-4940-461D-91F4-9B329A6FFC6FQ42121557-B4BD72E8-098F-4844-823F-A0D3D1D27EF8Q42782024-1C8D22BE-C6C1-44B5-B5E7-3DBF2DD4F2D3Q43830367-AD30C0D3-7E36-48E1-992D-F1ADC43FD78EQ45945153-9574B716-808B-4CF7-81B2-E7DDE19AAAF4Q46939941-D677D284-2DCD-4055-BE7E-4EE551C82248Q47166149-9747A884-2053-49A8-8353-1D4807C8A9A0Q48197919-944FAF0B-2482-4B50-B6FB-5406588E7777Q50146502-E3A121E2-202C-4E0E-ABEA-156C5B24A24DQ54433176-B6841E85-B142-4691-B109-D1038E45498EQ57019425-CB927D09-F85E-41EF-A803-5E9F1BBB4F72
P2860
Recent progress in understanding activity cliffs and their utility in medicinal chemistry.
description
2013 nî lūn-bûn
@nan
2013年の論文
@ja
2013年学术文章
@wuu
2013年学术文章
@zh-cn
2013年学术文章
@zh-hans
2013年学术文章
@zh-my
2013年学术文章
@zh-sg
2013年學術文章
@yue
2013年學術文章
@zh
2013年學術文章
@zh-hant
name
Recent progress in understandi ...... tility in medicinal chemistry.
@en
Recent progress in understandi ...... tility in medicinal chemistry.
@nl
type
label
Recent progress in understandi ...... tility in medicinal chemistry.
@en
Recent progress in understandi ...... tility in medicinal chemistry.
@nl
prefLabel
Recent progress in understandi ...... tility in medicinal chemistry.
@en
Recent progress in understandi ...... tility in medicinal chemistry.
@nl
P50
P356
P1476
Recent progress in understandi ...... tility in medicinal chemistry.
@en
P2093
P356
10.1021/JM401120G
P407
P577
2013-09-13T00:00:00Z