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Fully Automated Flexible Docking of Ligands into Flexible Synthetic Receptors Using Forward and Inverse Docking Strategies
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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A Rational Approach to Selective Recognition of NH4+ over K+
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The Sting of the Scorpion: A Metallaboratrane
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Small Molecule Docking and Scoring
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First Artificial Receptor for Caffeine—A New Concept for the Complexation of Alkylated Oxopurines
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Calcium-Catalyzed Selective and Quantitative Transformation of CH4 and CO into Acetic Acid
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Sensing A Paradigm Shift in the Field of Molecular Recognition: From Selective to Differential Receptors
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A Method To Identify and Screen Libraries of Guests That Complex to a Synthetic Host
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Chemoinformatics in Drug Discovery
inferredcites →https://doi.org/10.1002/9780470125793.ch1openalex-snapshot
A Survey of Methods for Searching the Conformational Space of Small and Medium‐Sized Molecules
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Reviews in Computational Chemistry
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Reviews in Computational Chemistry
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Bemerkungen zu dem Aufsatz von P. Waentig: Verhalten von Lignin usw.
inferredcites →https://doi.org/10.1002/jcc.540100804openalex-snapshot
Validation of the general purpose tripos 5.2 force field
inferredcites →https://doi.org/10.1002/jcc.540130608openalex-snapshot
Conformational analysis of flexible ligands in macromolecular receptor sites
inferredcites →https://doi.org/10.1006/jmbi.1996.0477openalex-snapshot
A Fast Flexible Docking Method using an Incremental Construction Algorithm
inferredcites →https://doi.org/10.1016/s0040-4020(01)85331-xopenalex-snapshot
Molecular structures of host-guest complexes with Rebek's Diacid
inferredcites →https://doi.org/10.1016/s0959-440x(96)80061-3openalex-snapshot
Computational methods for biomolecular docking
inferredcites →https://doi.org/10.1016/s1359-0294(00)00026-1openalex-snapshot
Supramolecular Chemistry
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From atoms and bonds to three-dimensional atomic coordinates: automatic model builders
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Bis(alkylguanidinium) receptors for phosphodiesters: effect of counterions, solvent mixtures, and cavity flexibility on complexation
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Molecular recognition: a remarkably simple receptor for the selective complexation of dicarboxylic acids
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Far ultraviolet resonance Raman scattering. Highly excited torsional levels of ethylene
inferredcites →https://doi.org/10.1021/ol0069148openalex-snapshot
Selective Binding of cis-1,3,5-Cyclohexane Tricarboxylic Acid vs Its Epimeric trans Isomer by a Tripodal Amidopyridine Receptor; Crystal Structures of the 1:1 Complexes
inferredcites →https://doi.org/10.1023/a:1007913026166openalex-snapshot
Multiple automatic base selection: Protein–ligand docking based on incremental construction without manual intervention
inferredcites →https://doi.org/10.1023/a:1007934413448openalex-snapshot
IsoStar: A library of information about nonbonded interactions
inferredcites →https://doi.org/10.1023/b:jcam.0000047813.47656.36openalex-snapshot
Reverse-docking as a computational tool for the study of asymmetric organocatalysis
inferredcites →https://doi.org/10.1039/b207803aopenalex-snapshot
The effect of preorganisation on the solid state behaviour of simple ‘aromatic-cored’ bis(guanidinium) sulfatesElectronic supplementary information (ESI) available: full details of crystallographic data collection for compounds 2·H2SO4 and 3·H2SO4·2H2O. See…
inferredcites →https://doi.org/10.1126/science.269.5224.674openalex-snapshot
Molecular Diffuse Interstellar Band Carriers in the Red Rectangle
inferredcites →https://doi.org/10.1146/annurev.biophys.32.110601.142532openalex-snapshot
Molecular Recognition and Docking Algorithms
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Docking and Scoring in Drug Discovery
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Docking, Scoring, and Virtual Screening in Drug Discovery
inferred← citeshttps://doi.org/10.1002/9783527808694.ch1openalex-snapshot
New Trends in Drug Discovery
inferred← citeshttps://doi.org/10.1002/chem.200700661openalex-snapshot
Improved Cyclodextrin‐Based Receptors for Camptothecin by Inverse Virtual Screening
inferred← citeshttps://doi.org/10.1002/jmr.2353openalex-snapshot
Compound prioritization from inverse docking experiment using receptor‐centric and ligand‐centric methods: a case study onPlasmodium falciparumFab enzymes
inferred← citeshttps://doi.org/10.1002/qsar.200810199openalex-snapshot
Application of a Library of Artificial Receptors Formed by Self‐Organization of N‐Lipidated Peptides Immobilized on Cellulose for Preliminary Studies of Binding of N‐Phenylpiperazines
inferred← citeshttps://doi.org/10.1007/s11030-015-9648-5openalex-snapshot
Integrating sampling techniques and inverse virtual screening: toward the discovery of artificial peptide-based receptors for ligands
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12313-3openalex-snapshot
Hit and Lead Generation Strategies
inferred← citeshttps://doi.org/10.1016/j.bmc.2015.03.026openalex-snapshot
Structure versus function—The impact of computational methods on the discovery of specific GPCR–ligands
inferred← citeshttps://doi.org/10.1016/j.ica.2023.121482openalex-snapshot
Mixed ligand Cd(II) coordination architectures based on bulky anthracene-9-carboxylate ligand: Crystal structures and optical properties
inferred← citeshttps://doi.org/10.1016/j.tet.2007.10.009openalex-snapshot
Reverse-docking study of the organocatalyzed asymmetric Strecker hydrocyanation of aldimines and ketimines
inferred← citeshttps://doi.org/10.1016/j.tips.2012.03.007openalex-snapshot
Structure-based drug screening for G-protein-coupled receptors
inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.08.001openalex-snapshot
Virtual screening: An in silico tool for interlacing the chemical universe with the proteome
inferred← citeshttps://doi.org/10.1021/cc800114nopenalex-snapshot
Design, Synthesis, and Application of a Library of Supramolecular Structures Formed by N-Lipidated Peptides Immobilized on Cellulose. Artificial Receptors
inferred← citeshttps://doi.org/10.1021/ci060072vopenalex-snapshot
Flexible Docking of Ligands into Synthetic Receptors Using a Two-Sided Incremental Construction Algorithm
inferred← citeshttps://doi.org/10.1021/ci700253hopenalex-snapshot
Lessons in Molecular Recognition. 2. Assessing and Improving Cross-Docking Accuracy
inferred← citeshttps://doi.org/10.1021/ci7004669openalex-snapshot
AIScore — Chemically Diverse Empirical Scoring Function Employing Quantum Chemical Binding Energies of Hydrogen-Bonded Complexes
inferred← citeshttps://doi.org/10.1021/cr800551wopenalex-snapshot
Theory of Free Energy and Entropy in Noncovalent Binding
inferred← citeshttps://doi.org/10.1021/jp066746mopenalex-snapshot
Conformational Study of (8α,8‘β)-Bis(substituted phenyl)-lignano-9,9‘-lactones by Means of Combined Computational, Database Mining, NMR, and Chemometric Approaches
inferred← citeshttps://doi.org/10.1080/17460441.2016.1190706openalex-snapshot
Using reverse docking for target identification and its applications for drug discovery
inferred← citeshttps://doi.org/10.1134/s1070363210120248openalex-snapshot
Computational methods and software in computer-aided combinatorial library design
inferred← citeshttps://doi.org/10.1186/1472-6807-9-39openalex-snapshot
Modelling substrate specificity and enantioselectivity for lipases and esterases by substrate-imprinted docking
inferred← citeshttps://doi.org/10.18257/raccefyn.36(140).2012.2481openalex-snapshot
ACOPLAMIENTO INVERSO Y MAPEO DE FARMACÓFORO COMO HERRAMIENTAS PARA ENCONTRAR NUEVOS BLANCOS FARMACOLÓGICOS DE COMPUESTOS NATURALES
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Entwicklung und Anwendung einer flexiblen Dockingmethode für Enzyme und Substrate : Substrate-imprinted Docking
inferred← citeshttps://doi.org/10.70675/f0567b86z4fdfz4cc8zb716z49ec4d7b8548openalex-snapshot
Développements HPC pour une nouvelle méthode de docking inverse : applications aux protéines matricielles.
inferred← citeshttps://doi.org/10.7287/peerj.8620v0.1/reviews/1openalex-snapshot
Peer Review #1 of "Discovery of potential targets of Triptolide through inverse docking in ovarian cancer cells (v0.1)"
inferred← citeshttps://doi.org/10.7287/peerj.8620v0.1/reviews/2openalex-snapshot
Peer Review #2 of "Discovery of potential targets of Triptolide through inverse docking in ovarian cancer cells (v0.1)"
inferred← citeshttps://doi.org/10.7287/peerj.8620v0.1/reviews/3openalex-snapshot
Peer Review #3 of "Discovery of potential targets of Triptolide through inverse docking in ovarian cancer cells (v0.1)"
inferred← citeshttps://doi.org/10.7287/peerj.8620v0.2/reviews/1openalex-snapshot
Peer Review #1 of "Discovery of potential targets of Triptolide through inverse docking in ovarian cancer cells (v0.2)"
inferred← citeshttps://doi.org/10.7287/peerj.8620v0.2/reviews/2openalex-snapshot
Peer Review #2 of "Discovery of potential targets of Triptolide through inverse docking in ovarian cancer cells (v0.2)"
inferred← citeshttps://doi.org/10.7314/apjcp.2014.15.1.111openalex-snapshot
Identification of a Potential Anticancer Target of Danshensu by Inverse Docking
inferred← citeshttps://doi.org/10.7717/peerj.8620openalex-snapshot
Discovery of potential targets of Triptolide through inverse docking in ovarian cancer cells
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