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Structure Activity Relationship by NMR and by Computer: A Comparative Study
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Docking by Monte Carlo minimization with a solvation correction: Application to an FKBP?substrate complex
inferredcites →https://doi.org/10.1002/(sici)1096-987x(20000130)21:2<86::aid-jcc2>3.0.co;2-gopenalex-snapshot
All-atom empirical force field for nucleic acids: I. Parameter optimization based on small molecule and condensed phase macromolecular target data
inferredcites →https://doi.org/10.1002/1097-0134(20010201)42:2<256::aid-prot130>3.0.co;2-4openalex-snapshot
Efficient electrostatic solvation model for protein-fragment docking
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.10115openalex-snapshot
Principles of docking: An overview of search algorithms and a guide to scoring functions
inferredcites →https://doi.org/10.1002/prot.340040208openalex-snapshot
Polar hydrogen positions in proteins: Empirical energy placement and neutron diffraction comparison
inferredcites →https://doi.org/10.1002/prot.340110104openalex-snapshot
Functionality maps of binding sites: A multiple copy simultaneous search method
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Calculation of Protein Structures with Ambiguous Distance Restraints. Automated Assignment of Ambiguous NOE Crosspeaks and Disulphide Connectivities
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/10.1007/978-1-4684-8580-6_2openalex-snapshot
An Empirical Potential Energy Function for Phospholipids: Criteria for Parameter Optimization and Applications
inferredcites →https://doi.org/10.1007/bf00124471openalex-snapshot
Computational combinatorial ligand design: Application to human ?-thrombin
inferredcites →https://doi.org/10.1016/0010-4655(91)90094-2openalex-snapshot
Electrostatics and diffusion of molecules in solution: simulations with the University of Houston Brownian dynamics program
inferredcites →https://doi.org/10.1016/0014-5793(88)80559-3openalex-snapshot
Determination of three‐dimensional structures of proteins from interproton distance data by dynamical simulated annealing from a random array of atoms Circumventing problems associated with folding
inferredcites →https://doi.org/10.1016/s0022-2836(77)80200-3openalex-snapshot
The protein data bank: A computer-based archival file for macromolecular structures
inferredcites →https://doi.org/10.1016/s0076-6879(97)77014-9openalex-snapshot
[12] LORE: Exploiting database of known structures
inferredcites →https://doi.org/10.1016/s1074-5521(00)80022-8openalex-snapshot
The SHAPES strategy: an NMR-based approach for lead generation in drug discovery
inferredcites →https://doi.org/10.1016/s1359-6446(97)01163-xopenalex-snapshot
Virtual screening—an overview
inferredcites →https://doi.org/10.1016/s1367-5931(98)80015-xopenalex-snapshot
New assay technologies for high-throughput screening
inferredcites →https://doi.org/10.1021/bi00233a020openalex-snapshot
Proton and nitrogen sequential assignments and secondary structure determination of the human FK506 and rapamycin binding protein
inferredcites →https://doi.org/10.1021/cr00101a005openalex-snapshot
Electrostatics in biomolecular structure and dynamics
inferredcites →https://doi.org/10.1021/j100058a043openalex-snapshot
Accurate Calculation of Hydration Free Energies Using Macroscopic Solvent Models
inferredcites →https://doi.org/10.1021/ja00250a051openalex-snapshot
Molecular recognition: hydrogen bonding and stacking interactions stabilize a model for nucleic acid structure
inferredcites →https://doi.org/10.1021/ja003972fopenalex-snapshot
Use of MCSS to Design Small Targeted Libraries: Application to Picornavirus Ligands
inferredcites →https://doi.org/10.1021/ja954328hopenalex-snapshot
X-ray Crystal Structure of 28-O-Methylrapamycin complexed with FKBP12: Is the Cyclohexyl Moiety Part of the Effector Domain of Rapamycin?
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/10.1023/a:1008146201260openalex-snapshot
Design of dimerization inhibitors of HIV-1 aspartic proteinase: A computer-based combinatorial approach
inferredcites →https://doi.org/10.1023/a:1008378929578openalex-snapshot
Use of organic solvents and small molecules for locating binding sites on proteins in solution*
inferredcites →https://doi.org/10.1038/248338a0openalex-snapshot
Hydrophobic bonding and accessible surface area in proteins
inferredcites →https://doi.org/10.1038/248339a0openalex-snapshot
Insulin/proinsulin, a new crystalline complex
inferredcites →https://doi.org/10.1038/341755a0openalex-snapshot
A cytosolic binding protein for the immunosuppressant FK506 has peptidyl-prolyl isomerase activity but is distinct from cyclophilin
inferredcites →https://doi.org/10.1038/341758a0openalex-snapshot
A receptor for the immuno-suppressant FK506 is a cis–trans peptidyl-prolyl isomerase
inferredcites →https://doi.org/10.1038/nbt0397-264openalex-snapshot
Organic solvents identify specific ligand binding sites on protein surfaces
inferredcites →https://doi.org/10.1046/j.1432-1327.2000.01551.xopenalex-snapshot
Solution structure of a neurotrophic ligand bound to FKBP12 and its effects on protein dynamics
inferredcites →https://doi.org/10.1107/s0907444994014514openalex-snapshot
Comparative X-ray structures of the major binding protein for the immunosuppressant FK506 (tacrolimus) in unliganded form and in complex with FK506 and rapamycin
inferredcites →https://doi.org/10.1126/science.274.5292.1531openalex-snapshot
Discovering High-Affinity Ligands for Proteins: SAR by NMR
inferredcites →https://doi.org/10.6028/jres.049.044openalex-snapshot
Methods of conjugate gradients for solving linear systems
inferredcites →https://doi.org/10.7164/antibiotics.28.721openalex-snapshot
Rapamycin (AY-22,989), a new antifungal antibiotic. I. Taxonomy of the producing streptomycete and isolation of the active principle.
inferredcites →https://doi.org/10.7164/antibiotics.28.727openalex-snapshot
Rapamycin (AY-22,989), a new antifungal antibiotic. II. Fermentation, isolation and characterization.
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9783527633326.ch17openalex-snapshot
Fragment‐Based Approaches in Virtual Screening
inferred← citeshttps://doi.org/10.1002/jcc.21287openalex-snapshot
CHARMM: The biomolecular simulation program
inferred← citeshttps://doi.org/10.1002/jcc.21536openalex-snapshot
Force field parameters for the simulation of modified histone tails
inferred← citeshttps://doi.org/10.1002/prot.20071openalex-snapshot
Investigation of glucose binding sites on insulin
inferred← citeshttps://doi.org/10.1002/prot.21367openalex-snapshot
EADock: Docking of small molecules into protein active sites with a multiobjective evolutionary optimization
inferred← citeshttps://doi.org/10.1002/qsar.200910054openalex-snapshot
Structure‐Based Design of Benzoxazoles as new Inhibitors for D‐Alanyl – D‐Alanine Ligase
inferred← citeshttps://doi.org/10.1002/qua.20073openalex-snapshot
Effects of loop conformation on pKa and ligand binding in DNA gyrase B
inferred← citeshttps://doi.org/10.1007/978-90-481-3034-4_16openalex-snapshot
Challenges for Computer Simulations in Drug Design
inferred← citeshttps://doi.org/10.1007/s10822-008-9231-6openalex-snapshot
Automated clustering of probe molecules from solvent mapping of protein surfaces: new algorithms applied to hot-spot mapping and structure-based drug design
inferred← citeshttps://doi.org/10.1007/s10822-009-9287-yopenalex-snapshot
The multi-copy simultaneous search methodology: a fundamental tool for structure-based drug design
inferred← citeshttps://doi.org/10.1016/j.ab.2007.10.011openalex-snapshot
15N isotope labeling of a protein secreted by Brevibacillus choshinensis for NMR study
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2011.01.001openalex-snapshot
Theoretical improvement of the specific inhibitor of human carbonic anhydrase VII
inferred← citeshttps://doi.org/10.1016/j.jmb.2005.11.059openalex-snapshot
Structural Prediction of Peptides Bound to MHC Class I
inferred← citeshttps://doi.org/10.1016/j.tca.2006.11.008openalex-snapshot
Thermochemical study of 1-, 3- and 4-piperidinecarboxamide derivatives
inferred← citeshttps://doi.org/10.1021/jm0311184openalex-snapshot
Functionality Maps of the ATP Binding Site of DNA Gyrase B: Generation of a Consensus Model of Ligand Binding
inferred← citeshttps://doi.org/10.1021/jm049022copenalex-snapshot
Structure-Based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein−Ligand Affinity
inferred← citeshttps://doi.org/10.1021/jm200311mopenalex-snapshot
Structure-Based Design of Short Peptide Ligands Binding onto the E. coli Processivity Ring
inferred← citeshttps://doi.org/10.1021/jp044185yopenalex-snapshot
Protein/Ligand Binding Free Energies Calculated with Quantum Mechanics/Molecular Mechanics
inferred← citeshttps://doi.org/10.1023/b:jcam.0000021882.99270.4copenalex-snapshot
Protein-ligand binding free energy estimation using molecular mechanics and continuum electrostatics. Application to HIV-1 protease inhibitors
inferred← citeshttps://doi.org/10.1134/s0030400x13040176openalex-snapshot
Theoretical and FT-IR, FT-Raman studies of nipecotamide and its tautomers, isomers
inferred← citeshttps://doi.org/10.3390/molecules25132974openalex-snapshot
A Practical Perspective on the Roles of Solution NMR Spectroscopy in Drug Discovery
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