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Design of a High Fragment Efficiency Library by Molecular Graph Theory
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1099-1352(199907/08)12:4<235::aid-jmr460>3.0.co;2-xopenalex-snapshot
Comparative molecular modeling analysis of5-amidinoindole and benzamidine binding to thrombin and trypsin: specific H-bond formation contributes to high 5-amidinoindole potency and selectivity for thrombin and factor Xa
inferredcites →https://doi.org/10.1002/cmdc.200800198openalex-snapshot
Discovery of NMDA Glycine Site Inhibitors from the Chemical Universe Database GDB
inferredcites →https://doi.org/10.1006/jmbi.1996.0897openalex-snapshot
Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen
inferredcites →https://doi.org/10.1006/jmbi.2001.4516openalex-snapshot
A novel serine protease inhibition motif involving a multi-centered short hydrogen bonding network at the active site11Edited by D. Rees
inferredcites →https://doi.org/10.1006/jmbi.2001.5305openalex-snapshot
Crystal structure reveals basis for the inhibitor resistance of human brain trypsin
inferredcites →https://doi.org/10.1007/s00114-009-0536-7openalex-snapshot
A review on molecular topology: applying graph theory to drug discovery and design
inferredcites →https://doi.org/10.1016/0022-247x(68)90201-1openalex-snapshot
Proper efficiency and the theory of vector maximization
inferredcites →https://doi.org/10.1016/j.cbpa.2006.06.003openalex-snapshot
How good is your screening library?
inferredcites →https://doi.org/10.1016/j.coph.2009.04.009openalex-snapshot
Recent progress in fragment-based lead discovery
inferredcites →https://doi.org/10.1016/s1359-6446(03)02831-9openalex-snapshot
A ‘Rule of Three’ for fragment-based lead discovery?
inferredcites →https://doi.org/10.1016/s1359644602025722openalex-snapshot
Nonleadlikeness and leadlikeness in biochemical screening
inferredcites →https://doi.org/10.1021/ci0100649openalex-snapshot
New Diversity Calculations Algorithms Used for Compound Selection
inferredcites →https://doi.org/10.1021/ci025592eopenalex-snapshot
Similarity Searching Using Reduced Graphs
inferredcites →https://doi.org/10.1021/ci049714+openalex-snapshot
ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
inferredcites →https://doi.org/10.1021/ci600342eopenalex-snapshot
Optimizing Fragment and Scaffold Docking by Use of Molecular Interaction Fingerprints
inferredcites →https://doi.org/10.1021/ci9004628openalex-snapshot
Assessment of a Novel Scoring Method Based on Solvent Accessible Surface Area Descriptors
inferredcites →https://doi.org/10.1021/ja802977hopenalex-snapshot
Stoichiometry and Physical Chemistry of Promiscuous Aggregate-Based Inhibitors
inferredcites →https://doi.org/10.1021/ja902302hopenalex-snapshot
970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13
inferredcites →https://doi.org/10.1021/jm010520kopenalex-snapshot
A New Approach to Finding Natural Chemical Structure Classes
inferredcites →https://doi.org/10.1021/jm049654zopenalex-snapshot
A 3D Similarity Method for Scaffold Hopping from Known Drugs or Natural Ligands to New Chemotypes
inferredcites →https://doi.org/10.1021/jm061317yopenalex-snapshot
A High-Throughput Screen for Aggregation-Based Inhibition in a Large Compound Library
inferredcites →https://doi.org/10.1021/jm8001058openalex-snapshot
Assessment of Scaffold Hopping Efficiency by Use of Molecular Interaction Fingerprints
inferredcites →https://doi.org/10.1021/jm901137jopenalex-snapshot
New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays
inferredcites →https://doi.org/10.1021/jm981068gopenalex-snapshot
Structural and Functional Analyses of Benzamidine-Based Inhibitors in Complex with Trypsin: Implications for the Inhibition of Factor Xa, tPA, and Urokinase
inferredcites →https://doi.org/10.1023/a:1008130001697openalex-snapshot
Property distribution of drug-related chemical databases*
inferredcites →https://doi.org/10.1038/nrd2220openalex-snapshot
A decade of fragment-based drug design: strategic advances and lessons learned
inferredcites →https://doi.org/10.1110/ps.03498604openalex-snapshot
Trypsin specificity as elucidated by LIE calculations, X‐ray structures, and association constant measurements
inferredcites →https://doi.org/10.1124/mi.6.5.8openalex-snapshot
SAR by NMR: Putting the Pieces Together
inferredcites →https://doi.org/10.1162/evco.1995.3.1.1openalex-snapshot
An Overview of Evolutionary Algorithms in Multiobjective Optimization
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9783527677016.ch6openalex-snapshot
Hit and Lead Identification from Fragments
inferred← citeshttps://doi.org/10.1002/minf.201100076openalex-snapshot
KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries
inferred← citeshttps://doi.org/10.1007/128_2011_182openalex-snapshot
Fragment-Based Approaches and Computer-Aided Drug Discovery
inferred← citeshttps://doi.org/10.1007/s10822-011-9436-yopenalex-snapshot
Visualisation and subsets of the chemical universe database GDB-13 for virtual screening
inferred← citeshttps://doi.org/10.1007/s10822-011-9437-xopenalex-snapshot
Visualisation of the chemical space of fragments, lead-like and drug-like molecules in PubChem
inferred← citeshttps://doi.org/10.1007/s10822-011-9461-xopenalex-snapshot
Design of a Fragment Library that maximally represents available chemical space
inferred← citeshttps://doi.org/10.1016/b978-0-12-417205-0.00007-9openalex-snapshot
Fragment-Based Drug Discovery
inferred← citeshttps://doi.org/10.1016/j.ddtec.2010.11.010openalex-snapshot
Fragment library design: efficiently hunting drugs in chemical space
inferred← citeshttps://doi.org/10.1016/j.ddtec.2013.02.001openalex-snapshot
Multi-objective optimization methods in drug design
inferred← citeshttps://doi.org/10.1021/bi3005126openalex-snapshot
Fragment-Based Approaches in Drug Discovery and Chemical Biology
inferred← citeshttps://doi.org/10.1021/jm301793aopenalex-snapshot
Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain
inferred← citeshttps://doi.org/10.1071/ch13280openalex-snapshot
Design and Evaluation of the Performance of an NMR Screening Fragment Library
inferred← citeshttps://doi.org/10.2174/138955712802762284openalex-snapshot
Multi-Objective Optimization Methods in De Novo Drug Design
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