Exploring chemical space for drug discovery using the chemical universe database

scientific article

Exploring chemical space for drug discovery using the chemical universe database is …
instance of (P31):
scholarly articleQ13442814

External links are
P356DOI10.1021/CN3000422
P8608Fatcat IDrelease_sdac7hvlm5dirjvlzzscae2u3y
P932PMC publication ID3447393
P698PubMed publication ID23019491

P50authorJean-Louis ReymondQ42719788
Mahendra AwaleQ42720048
P2860cites workDrugBank 3.0: a comprehensive resource for 'omics' research on drugsQ24612505
SMPDB: The Small Molecule Pathway DatabaseQ24644198
HMDB: a knowledgebase for the human metabolomeQ24655295
BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinitiesQ24675698
Use of acetylcholine binding protein in the search for novel alpha7 nicotinic receptor ligands. In silico docking, pharmacological screening, and X-ray analysisQ27654486
ZINC--a free database of commercially available compounds for virtual screeningQ27656255
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settingsQ27861111
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rulesQ28090714
Hit and lead generation: beyond high-throughput screeningQ28204526
Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracyQ28251042
Design, synthesis, structure-activity relationship, and in vivo activity of azabicyclic aryl amides as alpha7 nicotinic acetylcholine receptor agonistsQ28266215
Public chemical compound databasesQ28277366
ChEMBL: a large-scale bioactivity database for drug discoveryQ28315179
PubChem: a public information system for analyzing bioactivities of small moleculesQ28842768
The art and practice of structure-based drug design: A molecular modeling perspectiveQ29029768
970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13Q29387357
Benchmarking sets for molecular dockingQ29619637
Nicotine and carbamylcholine binding to nicotinic acetylcholine receptors as studied in AChBP crystal structuresQ29619985
Advances in protein NMR provided by the NIGMS Protein Structure Initiative: impact on drug discovery.Q30388819
Bioactivity-guided navigation of chemical spaceQ30389362
Novel chemical space exploration via natural productsQ30488200
The polyhex/polypent topological paradigm: regularities in the isomer numbers and topological properties of select subclasses of benzenoid hydrocarbons and related systemsQ37760818
Anticipating drug side effects by comparative pharmacologyQ37775961
Bayesian methods in virtual screening and chemical biologyQ37788601
Chemogenomics approaches for receptor deorphanization and extensions of the chemogenomics concept to phenotypic spaceQ37862340
Systems biology and systems chemistry: new directions for drug discoveryQ37979385
Exploring the chemical space of known and unknown organic small molecules at www.gdb.unibe.chQ37979943
A question of size: the eukaryotic proteome and the problems in defining it.Q39535215
Scaffold topologies. 1. Exhaustive enumeration up to eight ringsQ42106889
Comparison of the NCI open database with seven large chemical structural databases.Q42652302
Comparison of nonbinary similarity coefficients for similarity searching, clustering and compound selectionQ43694777
3-(aminomethyl)piperazine-2,5-dione as a novel NMDA glycine site inhibitor from the chemical universe database GDB.Q46036610
BindingDB: a web-accessible molecular recognition databaseQ46169728
A searchable map of PubChemQ46267403
Discovery of NMDA glycine site inhibitors from the chemical universe database GDB.Q46367039
Diamonds are a chemist's best friend: diamondoid chemistry beyond adamantaneQ46849646
BREED: Generating novel inhibitors through hybridization of known ligands. Application to CDK2, p38, and HIV proteaseQ47615274
Visualisation and subsets of the chemical universe database GDB-13 for virtual screeningQ48057902
What we have learned from crystal structures of proteins to receptor function.Q49014692
Locating biologically active compounds in medium-sized heterogeneous datasets by topological autocorrelation vectors: dopamine and benzodiazepine agonists.Q52292861
Automated site-directed drug design: a general algorithm for knowledge acquisition about hydrogen-bonding regions at protein surfaces.Q52536838
Cheminformatics Analysis of Organic Substituents:  Identification of the Most Common Substituents, Calculation of Substituent Properties, and Automatic Identification of Drug-like Bioisosteric GroupsQ56032354
Comparison of Shape-Matching and Docking as Virtual Screening ToolsQ56853909
Chemical space and biologyQ81153866
Virtual exploration of the small-molecule chemical universe below 160 DaltonsQ81327462
Icon of chemistry: the periodic system of chemical elements in the new centuryQ83322903
Cluster analysis of the DrugBank chemical space using molecular quantum numbersQ83783600
Classification of organic molecules by molecular quantum numbersQ84581148
???Q28649301
The Design of Leadlike Combinatorial LibrariesQ30834908
The in silico world of virtual librariesQ30885464
Chemography: the art of navigating in chemical space.Q30986108
A similarity-based data-fusion approach to the visual characterization and comparison of compound databases.Q31132777
Discovery and structure-activity relationship of quinuclidine benzamides as agonists of alpha7 nicotinic acetylcholine receptorsQ31147815
RECAP--retrosynthetic combinatorial analysis procedure: a powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistryQ32062075
A survey and new results on computer enumeration of polyhex and fusene hydrocarbonsQ33187149
Relationships between Molecular Complexity, Biological Activity, and Structural DiversityQ33237552
Virtual ligand screening: strategies, perspectives and limitationsQ33247681
Processing and classification of chemical data inspired by insect olfactionQ33310140
Similarity searching and scaffold hopping in synthetically accessible combinatorial chemistry spacesQ33326449
Voyages to the (un)known: adaptive design of bioactive compoundsQ33384049
ChEMBL. An interview with John Overington, team leader, chemogenomics at the European Bioinformatics Institute Outstation of the European Molecular Biology Laboratory (EMBL-EBI). Interview by Wendy A. WarrQ33384498
Knowledge-based approach to de novo design using reaction vectorsQ33433104
Current trends in ligand-based virtual screening: molecular representations, data mining methods, new application areas, and performance evaluationQ33525328
Scaffold topologies. 2. Analysis of chemical databasesQ33594273
Identification of selective norbornane-type aspartate analogue inhibitors of the glutamate transporter 1 (GLT-1) from the chemical universe generated database (GDB).Q33682624
Recent trends and observations in the design of high-quality screening collectionsQ33893113
Visualisation of the chemical space of fragments, lead-like and drug-like molecules in PubChemQ33913583
Molecular complexity and fragment-based drug discovery: ten years on.Q33930108
A ‘Rule of Three’ for fragment-based lead discovery?Q33973131
The benefits of constructing leads from fragment hitsQ33977454
Discovery of α7-nicotinic receptor ligands by virtual screening of the chemical universe database GDB-13.Q34072990
Isolation and structure of higher diamondoids, nanometer-sized diamond moleculesQ34161921
Computer-based de novo design of drug-like moleculesQ34438895
ChemDB: a public database of small molecules and related chemoinformatics resourcesQ34452450
The Comparative Toxicogenomics Database: update 2011.Q34456573
SSR180711, a novel selective alpha7 nicotinic receptor partial agonist: (1) binding and functional profileQ34571365
Yeast two-hybrid, a powerful tool for systems biologyQ34990983
Exploring α7-Nicotinic Receptor Ligand Diversity by Scaffold Enumeration from the Chemical Universe Database GDBQ35181879
Recent developments in automated structure elucidation of natural productsQ35849948
ChemBank: a small-molecule screening and cheminformatics resource databaseQ36454111
Honeycomb carbon: a review of grapheneQ37554338
P433issue9
P921main subjectdrug discoveryQ1418791
P304page(s)649-657
P577publication date2012-04-25
P1433published inACS Chemical NeuroscienceQ2819059
P1476titleExploring chemical space for drug discovery using the chemical universe database
P478volume3

Reverse relations

cites work (P2860)
Q33860664A multi-fingerprint browser for the ZINC database
Q64892019AICD: an integrated anti-inflammatory compounds database for drug discovery.
Q47217511Anthropogenic reaction parameters--the missing link between chemical intuition and the available chemical space.
Q100946063Automatic construction of molecular similarity networks for visual graph mining in chemical space of bioactive peptides: an unsupervised learning approach
Q26784209Common Amino Acid Subsequences in a Universal Proteome--Relevance for Food Science
Q26746941Computational approaches in target identification and drug discovery
Q38634659Computational-experimental approach to drug-target interaction mapping: A case study on kinase inhibitors.
Q47353729Consensus queries in ligand-based virtual screening experiments
Q48130657Cyclopropane-Based Peptidomimetics Mimicking Wide-Ranging Secondary Structures of Peptides: Conformational Analysis and Their Use in Rational Ligand Optimization
Q30399624Deep learning for computational chemistry
Q50107143Discovery of Novel Muscarinic Receptor Modulators by Integrating a Natural Product Framework and a Bioactive Molecule.
Q33649964Discovery of potent positive allosteric modulators of the α3β2 nicotinic acetylcholine receptor by a chemical space walk in ChEMBL.
Q89861688Evaluating Antimycobacterial Screening Schemes Using Chemical Global Positioning System-Natural Product Analysis
Q33682352Expanding the fragrance chemical space for virtual screening
Q35690007Facile access to a heterocyclic, sp(3)-rich chemical scaffold via a tandem condensation/intramolecular nitrone-alkene [3+2] cycloaddition strategy.
Q35158672Focused chemical libraries--design and enrichment: an example of protein-protein interaction chemical space
Q48250705From Peptides to Peptidomimetics: A Strategy Based on the Structural Features of Cyclopropane
Q47572011From properties to materials: An efficient and simple approach
Q28552650GeauxDock: Accelerating Structure-Based Virtual Screening with Heterogeneous Computing
Q36084475Getting the most out of PubChem for virtual screening
Q62833195ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries
Q38597446Identification of drug candidates and repurposing opportunities through compound-target interaction networks
Q28077746Internet Databases of the Properties, Enzymatic Reactions, and Metabolism of Small Molecules-Search Options and Applications in Food Science
Q55514107Learning with multiple pairwise kernels for drug bioactivity prediction.
Q38538365Lost in chemical space? Maps to support organometallic catalysis
Q48166476NMR-Fragment Based Virtual Screening: A Brief Overview
Q110391628NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products
Q36562098Novel C6-substituted 1,3,4-oxadiazinones as potential anti-cancer agents
Q57832760Open chemoinformatic resources to explore the structure, properties and chemical space of molecules
Q36092217Pharmacophore Alignment Search Tool (PhAST): Significance Assessment of Chemical Similarity
Q53123581Polypharmacology of conformationally locked methanocarba nucleosides.
Q94601317QSAR-driven rational design of novel DNA methyltransferase 1 inhibitors
Q92935738Rapid Construction of an Imidazo[4,5-b]pyridine Skeleton from 2-Chloro-3-nitropyridine via Tandem Reaction in H2O-IPA Medium
Q58576498Regioselective Synthesis of New 2,4-(Het)aryl-3H-pyrido[1',2':1,5]pyrazolo[4,3-d]pyrimidines Involving Palladium-Catalyzed Cross-Coupling Reactions
Q48301476Silver(I)-Catalyzed Enantioselective [3+2]-Cycloaddition Reaction of α-Silylimines: A Facile Route to Quaternary-Carbon-Rich Scaffolds.
Q38667646Synthesis of Spirocyclic Indolenines.
Q92942381Systematic Enumeration of Elementary Reaction Steps in Surface Catalysis
Q53831374The Alexandria library, a quantum-chemical database of molecular properties for force field development.
Q34002570Toward performance-diverse small-molecule libraries for cell-based phenotypic screening using multiplexed high-dimensional profiling
Q34787480VinaMPI: facilitating multiple receptor high-throughput virtual docking on high-performance computers.
Q56973862Virtual Screening for Potential Substances for the Prophylaxis of HIV Infection in Libraries of Commercially Available Organic Compounds
Q38383279When cationic cell-penetrating peptides meet hydrocarbons to enhance in-cell cargo delivery

Search more.