On the public citation graph
Quantum Mechanical Pairwise Decomposition Analysis of Protein Kinase B Inhibitors: Validating a New Tool for Guiding Drug Design
0 signed · 59 inferred · view as graph
Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.
Is this your work? Sign in with ORCID and put your name on the
claims that are yours.
Reference health. See whether every reference in this work resolves to a
known work and none has been retracted — and get a dated CiteStamped
badge you can embed.
What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1096-987x(19970715)18:9<1175::aid-jcc6>3.0.co;2-oopenalex-snapshot
Critical evaluation of search algorithms for automated molecular docking and database screening
inferredcites →https://doi.org/10.1002/(sici)1096-987x(19981115)19:14<1639::aid-jcc10>3.0.co;2-bopenalex-snapshot
Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
inferredcites →https://doi.org/10.1002/jcc.10162openalex-snapshot
PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods
inferredcites →https://doi.org/10.1002/jcc.20035openalex-snapshot
Development and testing of a general amber force field
inferredcites →https://doi.org/10.1002/jcc.20290openalex-snapshot
The Amber biomolecular simulation programs
inferredcites →https://doi.org/10.1002/jcc.540100208openalex-snapshot
Optimization of parameters for semiempirical methods I. Method
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/10.1006/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.1998.2401openalex-snapshot
Asparagine and glutamine: using hydrogen atom contacts in the choice of side-chain amide orientation 1 1Edited by J. Thornton
inferredcites →https://doi.org/10.1007/s00894-007-0233-4openalex-snapshot
Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
inferredcites →https://doi.org/10.1016/0003-2670(86)80028-9openalex-snapshot
Partial least-squares regression: a tutorial
inferredcites →https://doi.org/10.1016/j.bmc.2005.09.055openalex-snapshot
Structure-based design of isoquinoline-5-sulfonamide inhibitors of protein kinase B
inferredcites →https://doi.org/10.1016/j.bmcl.2007.05.038openalex-snapshot
The role of molecular size in ligand efficiency
inferredcites →https://doi.org/10.1016/j.jmb.2007.01.004openalex-snapshot
A Structural Comparison of Inhibitor Binding to PKB, PKA and PKA-PKB Chimera
inferredcites →https://doi.org/10.1016/s0003-2670(01)81620-2openalex-snapshot
Studies in the tetraarylborates
inferredcites →https://doi.org/10.1016/s0169-7439(01)00155-1openalex-snapshot
PLS-regression: a basic tool of chemometrics
inferredcites →https://doi.org/10.1021/ct050284jopenalex-snapshot
Semiempirical Comparative Binding Energy Analysis (SE-COMBINE) of a Series of Trypsin Inhibitors
inferredcites →https://doi.org/10.1021/ct9000922openalex-snapshot
Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes
inferredcites →https://doi.org/10.1021/ja00124a002openalex-snapshot
A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
inferredcites →https://doi.org/10.1021/ja00124a015openalex-snapshot
Investigation of Structure, Dynamics, and Solvation in 1-Octanol and Its Water-Saturated Solution: Molecular Dynamics and Free-Energy Perturbation Studies
inferredcites →https://doi.org/10.1021/ja00299a024openalex-snapshot
Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
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/ja042666popenalex-snapshot
Pairwise Decomposition of Residue Interaction Energies Using Semiempirical Quantum Mechanical Methods in Studies of Protein−Ligand Interaction
inferredcites →https://doi.org/10.1021/jm00014a020openalex-snapshot
Prediction of Drug Binding Affinities by Comparative Binding Energy Analysis
inferredcites →https://doi.org/10.1021/jm0306430openalex-snapshot
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
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/jm0608107openalex-snapshot
Molecular Recognition of Protein Kinase Binding Pockets for Design of Potent and Selective Kinase Inhibitors
inferredcites →https://doi.org/10.1021/jm070091bopenalex-snapshot
Identification of Inhibitors of Protein Kinase B Using Fragment-Based Lead Discovery
inferredcites →https://doi.org/10.1021/jm0700924openalex-snapshot
Rapid Evolution of 6-Phenylpurine Inhibitors of Protein Kinase B through Structure-Based Design
inferredcites →https://doi.org/10.1021/jm701255bopenalex-snapshot
Ligand Binding Efficiency: Trends, Physical Basis, and Implications
inferredcites →https://doi.org/10.1021/jm701437dopenalex-snapshot
Identification of 4-(4-Aminopiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidines as Selective Inhibitors of Protein Kinase B through Fragment Elaboration
inferredcites →https://doi.org/10.1021/jm981062ropenalex-snapshot
Three-Dimensional Quantitative Structure−Activity Relationship Analyses Using Comparative Molecular Field Analysis and Comparative Molecular Similarity Indices Analysis To Elucidate Selectivity Differences of Inhibitors Binding to Trypsin, Thrombin, and Factor Xa
inferredcites →https://doi.org/10.1021/jp984215vopenalex-snapshot
Free Energy Perturbation Study of Octanol/Water Partition Coefficients: Comparison with Continuum GB/SA Calculations
inferredcites →https://doi.org/10.1023/a:1027247618908openalex-snapshot
Comparative binding energy analysis
inferredcites →https://doi.org/10.1063/1.1740409openalex-snapshot
High-Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases
inferredcites →https://doi.org/10.1063/1.471382openalex-snapshot
Semiempirical molecular orbital calculations with linear system size scaling
inferredcites →https://doi.org/10.1063/1.474386openalex-snapshot
Fast, accurate semiempirical molecular orbital calculations for macromolecules
inferredcites →https://doi.org/10.1093/bioinformatics/btm404openalex-snapshot
Clustal W and Clustal X version 2.0
inferredcites →https://doi.org/10.1110/ps.04820104openalex-snapshot
Investigation of the nature of the methionine–π interaction in β‐hairpin peptide model systems
inferredcites →https://doi.org/10.1146/annurev.bb.23.060194.002025openalex-snapshot
Protein Structure-Based Drug Design
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.ch7openalex-snapshot
Quantum Mechanics in Structure‐Based Ligand Design
inferred← citeshttps://doi.org/10.1002/9783527840748.ch7openalex-snapshot
Recent Advances in Practical Quantum Mechanics and M ixed‐QM / MM ‐Driven X‐Ray Crystallography and Cryogenic Electron Microscopy ( Cryo‐EM ) and Their Impact on Structure‐Based Drug Discovery
inferred← citeshttps://doi.org/10.1007/s10822-019-00221-zopenalex-snapshot
Insights into the EGFR SAR of N-phenylquinazolin-4-amine-derivatives using quantum mechanical pairwise-interaction energies
inferred← citeshttps://doi.org/10.1007/s10822-020-00354-6openalex-snapshot
The critical role of QM/MM X-ray refinement and accurate tautomer/protomer determination in structure-based drug design
inferred← citeshttps://doi.org/10.1016/j.ddtec.2013.02.003openalex-snapshot
Induced fit docking, and the use of QM/MM methods in docking
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.jcim.0c00618openalex-snapshot
MovableType Software for Fast Free Energy-Based Virtual Screening: Protocol Development, Deployment, Validation, and Assessment
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00432openalex-snapshot
Energy Decomposition Analysis of Protein–Ligand Interactions Using Molecules-in-Molecules Fragmentation-Based Method
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b01025openalex-snapshot
Exploring the Binding Mechanism of GABAB Receptor Agonists and Antagonists through in Silico Simulations
inferred← citeshttps://doi.org/10.1021/ci4005145openalex-snapshot
Toward Fully Automated High Performance Computing Drug Discovery: A Massively Parallel Virtual Screening Pipeline for Docking and Molecular Mechanics/Generalized Born Surface Area Rescoring to Improve Enrichment
inferred← citeshttps://doi.org/10.1039/9781849735377-00244openalex-snapshot
COMparative BINding Energy (COMBINE) Analysis as a Structure-Based 3D-QSAR Method
inferred← citeshttps://doi.org/10.1107/s1399004714002260openalex-snapshot
Accurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics programDivConinto thePHENIXrefinement package
inferred← citeshttps://doi.org/10.1107/s2059798316002837openalex-snapshot
XModeScore: a novel method for accurate protonation/tautomer-state determination using quantum-mechanically driven macromolecular X-ray crystallographic refinement
inferred← citeshttps://doi.org/10.1107/s2059798318012913openalex-snapshot
High-throughput quantum-mechanics/molecular-mechanics (ONIOM) macromolecular crystallographic refinement withPHENIX/DivCon: the impact of mixed Hamiltonian methods on ligand and protein structure
inferred← citeshttps://doi.org/10.1142/s0219633615400015openalex-snapshot
Benchmark of electronic structure methods for protein–ligand interactions based on high-level reference data
inferred← citeshttps://doi.org/10.1371/journal.pone.0106298openalex-snapshot
Adverse Drug Reaction Prediction Using Scores Produced by Large-Scale Drug-Protein Target Docking on High-Performance Computing Machines
inferred← citeshttps://doi.org/10.2174/1381612811319120016openalex-snapshot
Binding Free Energy Estimation for Protein-Ligand Complex Based on MM-PBSA with Various Partial Charge Models
inferred← citeshttps://doi.org/10.3390/ijms17050742openalex-snapshot
Recent Progress in Treating Protein–Ligand Interactions with Quantum-Mechanical Methods
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.