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Receptor‐specific scoring functions derived from quantum chemical models improve affinity estimates for in‐silico drug discovery
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1001/jama.1997.03540430075040openalex-snapshot
Principles of Pharmacology: Basic Concepts and Clinical Applications
inferredcites →https://doi.org/10.1002/(sici)1096-987x(19981115)19:14<1612::aid-jcc7>3.0.co;2-mopenalex-snapshot
Assessing energy functions for flexible docking
inferredcites →https://doi.org/10.1002/(sici)1096-987x(19981115)19:14<1623::aid-jcc8>3.0.co;2-lopenalex-snapshot
Assessing search strategies for flexible docking
inferredcites →https://doi.org/10.1002/(sici)1096-987x(199908)20:11<1165::aid-jcc7>3.0.co;2-aopenalex-snapshot
BLEEP?potential of mean force describing protein-ligand interactions: I. Generating potential
inferredcites →https://doi.org/10.1002/(sici)1097-0134(1997)1+<215::aid-prot29>3.0.co;2-qopenalex-snapshot
Flexible protein–ligand docking by global energy optimization in internal coordinates
inferredcites →https://doi.org/10.1002/(sici)1097-0134(19981115)33:3<367::aid-prot6>3.0.co;2-wopenalex-snapshot
Flexible docking using tabu search and an empirical estimate of binding affinity
inferredcites →https://doi.org/10.1002/1521-3773(20020802)41:15<2644::aid-anie2644>3.0.co;2-oopenalex-snapshot
Approaches to the Description and Prediction of the Binding Affinity of Small-Molecule Ligands to Macromolecular Receptors
inferredcites →https://doi.org/10.1002/jcc.10171openalex-snapshot
An extensible and systematic force field, ESFF, for molecular modeling of organic, inorganic, and organometallic systems
inferredcites →https://doi.org/10.1002/jcc.20081openalex-snapshot
Fluctuation analysis and accuracy of a large‐scale in silico screen
inferredcites →https://doi.org/10.1002/jcc.20130openalex-snapshot
Ab initio quantum mechanical study of the binding energies of human estrogen receptor α with its ligands: An application of fragment molecular orbital method
inferredcites →https://doi.org/10.1002/jcc.540040211openalex-snapshot
CHARMM : A program for macromolecular energy, minimization, and dynamics calculations
inferredcites →https://doi.org/10.1002/prot.20149openalex-snapshot
Comparative evaluation of eight docking tools for docking and virtual screening accuracy
inferredcites →https://doi.org/10.1002/prot.20387openalex-snapshot
A pharmacophore‐based evolutionary approach for screening selective estrogen receptor modulators
inferredcites →https://doi.org/10.1002/prot.21382openalex-snapshot
Accuracy of binding mode prediction with a cascadic stochastic tunneling method
inferredcites →https://doi.org/10.1002/qua.10778openalex-snapshot
Semiempirical calculations of binding enthalpy for protein–ligand complexes
inferredcites →https://doi.org/10.1002/qua.20811openalex-snapshot
Probing the binding of ligands to estrogen receptor using an empirical system
inferredcites →https://doi.org/10.1006/jmbi.1994.1052openalex-snapshot
Biased Probability Monte Carlo Conformational Searches and Electrostatic Calculations for Peptides and Proteins
inferredcites →https://doi.org/10.1006/jmbi.1999.3371openalex-snapshot
Knowledge-based scoring function to predict protein-ligand interactions
inferredcites →https://doi.org/10.1006/jmbi.2000.4032openalex-snapshot
Structural basis for isotype selectivity of the human retinoic acid nuclear receptor 1 1Edited by T. Richmond
inferredcites →https://doi.org/10.1007/11560500_17openalex-snapshot
Increasing Diversity in In-silico Screening with Target Flexibility
inferredcites →https://doi.org/10.1007/978-3-540-24767-8_48openalex-snapshot
High Throughput in-silico Screening against Flexible Protein Receptors
inferredcites →https://doi.org/10.1007/s00214-004-0589-9openalex-snapshot
Application of semiempirical quantum chemical methods as a scoring function in docking
inferredcites →https://doi.org/10.1007/s00894-003-0167-4openalex-snapshot
Density functional and docking studies of retinoids for cancer treatment
inferredcites →https://doi.org/10.1016/0022-2836(82)90153-xopenalex-snapshot
A geometric approach to macromolecule-ligand interactions
inferredcites →https://doi.org/10.1016/0092-8674(95)90201-5openalex-snapshot
Steroid hormone receptors: Many Actors in search of a plot
inferredcites →https://doi.org/10.1016/j.cplett.2004.04.074openalex-snapshot
Impact of receptor conformation on in silico screening performance
inferredcites →https://doi.org/10.1016/j.cplett.2004.06.137openalex-snapshot
An efficient linear scaling method for ab initio calculation of electron density of proteins
inferredcites →https://doi.org/10.1016/j.ddtec.2004.08.004openalex-snapshot
Scoring functions for protein–ligand interactions: a critical perspective
inferredcites →https://doi.org/10.1016/j.ejmech.2004.02.014openalex-snapshot
Is it possible docking and scoring new ligands with few experimental data? Preliminary results on estrogen receptor as a case study
inferredcites →https://doi.org/10.1016/s0009-2614(00)00070-1openalex-snapshot
Fragment molecular orbital method: application to polypeptides
inferredcites →https://doi.org/10.1016/s0009-2614(01)01416-6openalex-snapshot
Fragment molecular orbital method: use of approximate electrostatic potential
inferredcites →https://doi.org/10.1016/s0009-2614(02)01035-7openalex-snapshot
Comparison of stochastic optimization methods for receptor–ligand docking
inferredcites →https://doi.org/10.1016/s0009-2614(02)02012-2openalex-snapshot
Application of the stochastic tunneling method to high throughput database screening
inferredcites →https://doi.org/10.1016/s0009-2614(99)00292-4openalex-snapshot
Adiabatic corrections of the helium dimer from exponentially correlated Gaussian functions
inferredcites →https://doi.org/10.1016/s0009-2614(99)00874-xopenalex-snapshot
Fragment molecular orbital method: an approximate computational method for large molecules
inferredcites →https://doi.org/10.1016/s0009-2614(99)00937-9openalex-snapshot
Pair interaction molecular orbital method: an approximate computational method for molecular interactions
inferredcites →https://doi.org/10.1016/s0955-0674(98)80015-xopenalex-snapshot
The nuclear receptor ligand-binding domain: structure and function
inferredcites →https://doi.org/10.1016/s1093-3263(02)00164-xopenalex-snapshot
LigandFit: a novel method for the shape-directed rapid docking of ligands to protein active sites
inferredcites →https://doi.org/10.1016/s1359-6446(01)02091-8openalex-snapshot
Virtual screening and fast automated docking methods
inferredcites →https://doi.org/10.1016/s1359-6446(02)02483-2openalex-snapshot
Structure-based virtual screening: an overview
inferredcites →https://doi.org/10.1016/s1359-6446(97)01163-xopenalex-snapshot
Virtual screening—an overview
inferredcites →https://doi.org/10.1016/s1367-5931(00)00217-9openalex-snapshot
High-throughput docking for lead generation
inferredcites →https://doi.org/10.1021/ja038496iopenalex-snapshot
A Quantum Mechanics-Based Scoring Function: Study of Zinc Ion-Mediated Ligand Binding
inferredcites →https://doi.org/10.1021/ja9539002openalex-snapshot
VALIDATE: A New Method for the Receptor-Based Prediction of Binding Affinities of Novel Ligands
inferredcites →https://doi.org/10.1021/ja960751uopenalex-snapshot
SMoG: de Novo Design Method Based on Simple, Fast, and Accurate Free Energy Estimates. 1. Methodology and Supporting Evidence
inferredcites →https://doi.org/10.1021/jm0003992openalex-snapshot
Detailed Analysis of Scoring Functions for Virtual Screening
inferredcites →https://doi.org/10.1021/jm001044lopenalex-snapshot
Protein-Based Virtual Screening of Chemical Databases. 1. Evaluation of Different Docking/Scoring Combinations
inferredcites →https://doi.org/10.1021/jm00145a002openalex-snapshot
A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
inferredcites →https://doi.org/10.1021/jm048973nopenalex-snapshot
Large-Scale Validation of a Quantum Mechanics Based Scoring Function: Predicting the Binding Affinity and the Binding Mode of a Diverse Set of Protein−Ligand Complexes
inferredcites →https://doi.org/10.1021/jm050185qopenalex-snapshot
Combining Protein Modeling and 6D-QSAR. Simulating the Binding of Structurally Diverse Ligands to the Estrogen Receptor
inferredcites →https://doi.org/10.1021/jm050362nopenalex-snapshot
A Critical Assessment of Docking Programs and Scoring Functions
inferredcites →https://doi.org/10.1021/jm980536jopenalex-snapshot
A General and Fast Scoring Function for Protein−Ligand Interactions: A Simplified Potential Approach
inferredcites →https://doi.org/10.1021/jm991090popenalex-snapshot
Two-Stage Method for Protein−Ligand Docking
inferredcites →https://doi.org/10.1023/a:1007999920146openalex-snapshot
Prediction of binding constants of protein ligands: A fast method for the prioritization of hits obtained from de novo design or 3D database search programs
inferredcites →https://doi.org/10.1023/a:1008115913787openalex-snapshot
Receptor-based 3D QSAR analysis of estrogen receptor ligands – merging the accuracy of receptor-based alignments with the computational efficiency of ligand-based methods
inferredcites →https://doi.org/10.1023/a:1020155510718openalex-snapshot
A review of protein-small molecule docking methods
inferredcites →https://doi.org/10.1023/a:1026104924132openalex-snapshot
CoMFA and docking study of novel estrogen receptor subtype selective ligands
inferredcites →https://doi.org/10.1038/378681a0openalex-snapshot
Crystal structure of the RAR-γ ligand-binding domain bound to all-trans retinoic acid
inferredcites →https://doi.org/10.1038/nm0597-545openalex-snapshot
Estrogen inhibits the vascular injury response in estrogen receptor α-deficient mice
inferredcites →https://doi.org/10.1038/nrd1549openalex-snapshot
Docking and scoring in virtual screening for drug discovery: methods and applications
inferredcites →https://doi.org/10.1074/jbc.m600318200openalex-snapshot
A Structure-based Approach to Retinoid X Receptor-α Inhibition
inferredcites →https://doi.org/10.1088/0957-4484/14/11/001openalex-snapshot
Stochastic optimization methods for structure prediction of biomolecular nanoscale systems
inferredcites →https://doi.org/10.1093/emboj/20.13.3484openalex-snapshot
Rsk2 allosterically activates estrogen receptor α by docking to the hormone‐binding domain
inferredcites →https://doi.org/10.1093/protein/8.7.677openalex-snapshot
Empirical free energy calculations of ligand-protein crystallographic complexes. I. Knowledge-based ligand-protein interaction potentials applied to the prediction of human immunodeficiency virus 1 protease binding affinity
inferredcites →https://doi.org/10.1096/fasebj.10.5.8621060openalex-snapshot
The vascular protective effects of estrogen
inferredcites →https://doi.org/10.1096/fasebj.10.9.8801164openalex-snapshot
Retinoids in cancer chemoprevention
inferredcites →https://doi.org/10.1096/fasebj.10.9.8801176openalex-snapshot
A decade of molecular biology of retinoic acid receptors
inferredcites →https://doi.org/10.1097/00001622-199911000-00011openalex-snapshot
The biologic basis for the use of retinoids in cancer prevention and treatment
inferredcites →https://doi.org/10.1103/physrevlett.82.3003openalex-snapshot
Stochastic Tunneling Approach for Global Minimization of Complex Potential Energy Landscapes
inferredcites →https://doi.org/10.1111/j.1749-6632.1995.tb31364.xopenalex-snapshot
Steroid Hormone Antagonists Summary and Future Challenges
inferredcites →https://doi.org/10.1126/science.278.5340.1073openalex-snapshot
Recent Advances in Chemoprevention of Cancer
inferredcites →https://doi.org/10.1126/science.279.5358.1934openalex-snapshot
An Antibody exo Diels-Alderase Inhibitor Complex at 1.95 Angstrom Resolution
inferredcites →https://doi.org/10.1126/science.287.5460.1960openalex-snapshot
Drug Discovery: A Historical Perspective
inferredcites →https://doi.org/10.1146/annurev.bi.63.070194.002315openalex-snapshot
MOLECULAR MECHANISMS OF ACTION OF STEROID/THYROID RECEPTOR SUPERFAMILY MEMBERS
inferredcites →https://doi.org/10.1146/annurev.biophys.32.110601.142532openalex-snapshot
Molecular Recognition and Docking Algorithms
inferredcites →https://doi.org/10.1146/annurev.physchem.55.091602.094410openalex-snapshot
AB INITIO QUANTUM CHEMICAL AND MIXED QUANTUM MECHANICS/MOLECULAR MECHANICS (QM/MM) METHODS FOR STUDYING ENZYMATIC CATALYSIS
inferredcites →https://doi.org/10.1186/1472-6807-1-1openalex-snapshot
In silico discovery of novel Retinoic Acid Receptor agonist structures
inferredcites →https://doi.org/10.1210/endo.139.10.6216openalex-snapshot
Interaction of Estrogenic Chemicals and Phytoestrogens with Estrogen Receptor β
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9783527645947.ch11openalex-snapshot
Free Energy Calculations in Drug Lead Optimization
inferred← citeshttps://doi.org/10.1002/9783527645947.ch7openalex-snapshot
Quantum Mechanics in Structure‐Based Ligand Design
inferred← citeshttps://doi.org/10.1002/jcc.23089openalex-snapshot
SIMONA 1.0: An efficient and versatile framework for stochastic simulations of molecular and nanoscale systems
inferred← citeshttps://doi.org/10.1002/jcc.25236openalex-snapshot
Fragment‐based quantum mechanical calculation of protein–protein binding affinities
inferred← citeshttps://doi.org/10.1002/prot.21382openalex-snapshot
Accuracy of binding mode prediction with a cascadic stochastic tunneling method
inferred← citeshttps://doi.org/10.1002/prot.22415openalex-snapshot
Automated site preparation in physics‐based rescoring of receptor ligand complexes
inferred← citeshttps://doi.org/10.1007/7653_2015_59openalex-snapshot
Applications of the Fragment Molecular Orbital Method to Drug Research
inferred← citeshttps://doi.org/10.1007/978-1-4020-9783-6openalex-snapshot
Recent Advances in QSAR Studies
inferred← citeshttps://doi.org/10.1007/978-1-4020-9783-6_4openalex-snapshot
3D-QSAR – Applications, Recent Advances, and Limitations
inferred← citeshttps://doi.org/10.1007/978-1-62703-017-5_5openalex-snapshot
QM and QM/MM Simulations of Proteins
inferred← citeshttps://doi.org/10.1007/978-90-481-2853-2_2openalex-snapshot
Mathematical Formulation of the Fragment Molecular Orbital Method
inferred← citeshttps://doi.org/10.1016/j.bbrc.2008.12.046openalex-snapshot
Insight into estrogenicity of phytoestrogens using in silico simulation
inferred← citeshttps://doi.org/10.1016/j.comptc.2015.02.016openalex-snapshot
Novel type of virtual ligand screening on the basis of quantum-chemical calculations for protein–ligand complexes and extended clustering techniques
inferred← citeshttps://doi.org/10.1016/j.cplett.2007.10.066openalex-snapshot
Application of the fragment molecular orbital method for determination of atomic charges on polypeptides
inferred← citeshttps://doi.org/10.1016/j.cplett.2008.11.044openalex-snapshot
Application of the fragment molecular orbital method for determination of atomic charges on polypeptides. II. Towards an improvement of force fields used for classical molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.drudis.2017.06.012openalex-snapshot
Implementing QM in docking calculations: is it a waste of computational time?
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00630openalex-snapshot
Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods
inferred← citeshttps://doi.org/10.1021/acs.chemrev.9b00055openalex-snapshot
End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design
inferred← citeshttps://doi.org/10.1021/ar500224ropenalex-snapshot
The Use of Many-Body Expansions and Geometry Optimizations in Fragment-Based Methods
inferred← citeshttps://doi.org/10.1021/ci900507gopenalex-snapshot
Comparative Evaluation of 3D Virtual Ligand Screening Methods: Impact of the Molecular Alignment on Enrichment
inferred← citeshttps://doi.org/10.1021/cr200093jopenalex-snapshot
Fragmentation Methods: A Route to Accurate Calculations on Large Systems
inferred← citeshttps://doi.org/10.1021/ct3008759openalex-snapshot
Quantum-Chemical Electron Densities of Proteins and of Selected Protein Sites from Subsystem Density Functional Theory
inferred← citeshttps://doi.org/10.1039/c2cp23784aopenalex-snapshot
Exploring chemistry with the fragment molecular orbital method
inferred← citeshttps://doi.org/10.1039/c4cp00908hopenalex-snapshot
Density functional tight binding: values of semi-empirical methods in an ab initio era
inferred← citeshttps://doi.org/10.1080/13102818.2008.10817551openalex-snapshot
Protein Kinase Inhibitors Highlight the Complexities of Drug-Target Non-Covalent Interactions
inferred← citeshttps://doi.org/10.1116/1.2965132openalex-snapshot
Molecular simulation of protein-surface interactions: Benefits, problems, solutions, and future directions (Review)
inferred← citeshttps://doi.org/10.1186/1758-2946-2-s1-p23openalex-snapshot
High throughput in-silico screening against flexible protein receptors
inferred← citeshttps://doi.org/10.1186/s13015-015-0034-8openalex-snapshot
MoDock: A multi-objective strategy improves the accuracy for molecular docking
inferred← citeshttps://doi.org/10.1201/9781420078497-10openalex-snapshot
How Does the FMO Method Help in Studying Viruses and Their Binding Receptors?
inferred← citeshttps://doi.org/10.1201/9781420078497-8openalex-snapshot
Application of the FMO Method to Specific Molecular Recognition of Biomacromolecules
inferred← citeshttps://doi.org/10.1517/17460441.2013.752812openalex-snapshot
The application of quantum mechanics in structure-based drug design
inferred← citeshttps://doi.org/10.1517/17460441.3.8.853openalex-snapshot
Virtual screening of the estrogen receptor
inferred← citeshttps://doi.org/10.17877/de290r-8908openalex-snapshot
High throughput simulation methods for protein ligand docking
inferred← citeshttps://doi.org/10.2147/dddt.s126344openalex-snapshot
Quantum mechanics implementation in drug-design workflows: does it really help?
inferred← citeshttps://doi.org/10.2174/156802610790232242openalex-snapshot
Quantum Mechanical Methods for Drug Design
inferred← citeshttps://doi.org/10.31274/etd-180810-2082openalex-snapshot
Speed and accuracy: Having your cake and eating it too
inferred← citeshttps://doi.org/10.3390/ijms22094688openalex-snapshot
Advances in Applying Computer-Aided Drug Design for Neurodegenerative Diseases
inferred← citeshttps://doi.org/10.3390/molecules29153600openalex-snapshot
Combining the Fragment Molecular Orbital and GRID Approaches for the Prediction of Ligand–Metalloenzyme Binding Affinity: The Case Study of hCA II Inhibitors
inferred← citeshttps://doi.org/10.3762/bjoc.12.267openalex-snapshot
Computational methods in drug discovery
inferred← citeshttps://doi.org/10.4051/ibc.2010.2.2.0006openalex-snapshot
Fragment Molecular Orbital Method: Application to Protein-Ligand Binding
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