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MAB, a generally applicable molecular force field for structure modelling in medicinal chemistry
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Outgoing claims: the papers this work cites, builds on, or argues with.
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/jcc.540100804openalex-snapshot
Validation of the general purpose tripos 5.2 force field
inferredcites →https://doi.org/10.1002/jcc.540120208openalex-snapshot
The MM3 force field for amides, polypeptides and proteins
inferredcites →https://doi.org/10.1002/jcc.540130714openalex-snapshot
Validation of the general purpose QUANTA ®3.2/CHARMm® force field
inferredcites →https://doi.org/10.1007/bf01593790openalex-snapshot
Restart procedures for the conjugate gradient method
inferredcites →https://doi.org/10.1016/0022-1902(58)80003-2openalex-snapshot
A scale of electronegativity based on electrostatic force
inferredcites →https://doi.org/10.1016/0022-2860(77)87136-6openalex-snapshot
The HMO-model and its application
inferredcites →https://doi.org/10.1016/s0021-9258(18)33335-0openalex-snapshot
Reversible bending and helix geometry in a B-DNA dodecamer: CGCGAATTBrCGCG.
inferredcites →https://doi.org/10.1016/s0021-9258(18)89743-5openalex-snapshot
Refined crystal structures of Escherichia coli and chicken liver dihydrofolate reductase containing bound trimethoprim.
inferredcites →https://doi.org/10.1021/j100589a006openalex-snapshot
Energy parameters in polypeptides. VII. Geometric parameters, partial atomic charges, nonbonded interactions, hydrogen bond interactions, and intrinsic torsional potentials for the naturally occurring amino acids
inferredcites →https://doi.org/10.1021/ja00311a071openalex-snapshot
Lone-pair directionality in hydrogen-bond potential functions for molecular mechanics calculations: the inhibition of human carbonic anhydrase II by sulfonamides
inferredcites →https://doi.org/10.1021/ja00315a051openalex-snapshot
A new force field for molecular mechanical simulation of nucleic acids and proteins
inferredcites →https://doi.org/10.1021/ja00356a010openalex-snapshot
Geometry of the imino-carbonyl (N-H...O:C) hydrogen bond. 1. Lone-pair directionality
inferredcites →https://doi.org/10.1073/pnas.85.15.5350openalex-snapshot
Derivation of force fields for molecular mechanics and dynamics from ab initio energy surfaces
inferredcites →https://doi.org/10.1107/s0108767381098619openalex-snapshot
Structure of triclinic lysozyme and its Cu2+complex at 2 Å resolution
inferredcites →https://doi.org/10.1107/s0567740879009249openalex-snapshot
The Cambridge Crystallographic Data Centre: computer-based search, retrieval, analysis and display of information
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Robust Generation of Lead Compounds for Protein–Protein Interactions by Computational and MCR Chemistry: p53/Hdm2 Antagonists
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Bisubstrate Inhibitors for the Enzyme Catechol O‐Methyltransferase (COMT): Dramatic Effects of Ribose Modifications on Binding Affinity and Binding Mode
inferred← citeshttps://doi.org/10.1002/hlca.200390128openalex-snapshot
From Hit to Lead: De Novo Design Based on Virtual Screening Hits of Inhibitors of tRNA‐Guanine Transglycosylase, a Putative Target of Shigellosis Therapy
inferred← citeshttps://doi.org/10.1002/hlca.200390176openalex-snapshot
Development of a New Class of Inhibitors for the Malarial Aspartic Protease Plasmepsin II Based on a Central 7‐Azabicyclo[2.2.1]heptane Scaffold
inferred← citeshttps://doi.org/10.1002/hlca.200390177openalex-snapshot
A New Class of Inhibitors for the Malarial Aspartic Protease Plasmepsin II Based on a Central 11‐Azatricyclo[6.2.1.0 2,7 ]undeca‐2,4,6‐triene Scaffold
inferred← citeshttps://doi.org/10.1002/hlca.200490122openalex-snapshot
Synthesis and In Vitro Evaluation of 2‐Aminoquinazolin‐4(3H)‐one‐Based Inhibitors for tRNA‐Guanine Transglycosylase (TGT)
inferred← citeshttps://doi.org/10.1002/hlca.200490225openalex-snapshot
Enantiomerically Pure Thrombin Inhibitors for Exploring the Molecular‐Recognition Features of the Oxyanion Hole
inferred← citeshttps://doi.org/10.1002/hlca.200590050openalex-snapshot
A New Class of Inhibitors for the Metalloprotease Neprilysin Based on a Central Imidazole Scaffold
inferred← citeshttps://doi.org/10.1002/hlca.200590051openalex-snapshot
Second‐Generation Inhibitors for the Metalloprotease Neprilysin Based on Bicyclic Heteroaromatic Scaffolds: Synthesis, Biological Activity, and X‐Ray Crystal‐Structure Analysis
inferred← citeshttps://doi.org/10.1002/hlca.200690062openalex-snapshot
Synthesis, Biological Evaluation, and Crystallographic Studies of Extended Guanine‐Based (lin‐Benzoguanine) Inhibitors for tRNA‐Guanine Transglycosylase (TGT)
inferred← citeshttps://doi.org/10.1002/hlca.200690179openalex-snapshot
Synthesis and Biological Evaluation of Potent Bisubstrate Inhibitors of the Enzyme CatecholO-Methyltransferase (COMT) Lacking a Nitro Group
inferred← citeshttps://doi.org/10.1002/hlca.200790028openalex-snapshot
A Novel Synthesis of Highly Substituted Perhydropyrrolizines, Perhydroindolizines, and Pyrrolidines: Inhibition of the Peptidyl‐Prolyl cis/trans Isomerase (PPIase) Pin1
inferred← citeshttps://doi.org/10.1002/hlca.200790105openalex-snapshot
Structure‐Based Design and Synthesis of the First Weak Non‐Phosphate Inhibitors for IspF, an Enzyme in the Non‐Mevalonate Pathway of Isoprenoid Biosynthesis
inferred← citeshttps://doi.org/10.1002/hlca.202200146openalex-snapshot
Conformational Diversity in Partially Fluorinated N‐Alkyl Pipecolic Acid Amide Derivatives
inferred← citeshttps://doi.org/10.1002/ijch.201100048openalex-snapshot
Applicable Properties of Cucurbiturils
inferred← citeshttps://doi.org/10.1002/jcc.10112openalex-snapshot
Can the calculation of ligand binding free energies be improved with continuum solvent electrostatics and an ideal‐gas entropy correction?
inferred← citeshttps://doi.org/10.1002/jcc.10384openalex-snapshot
Automated docking of highly flexible ligands by genetic algorithms: A critical assessment
inferred← citeshttps://doi.org/10.1002/jcc.26073openalex-snapshot
Systematic Interaction Analysis of Anti‐Human Immunodeficiency Virus Type‐1 Neutralizing Antibodies with High Mannose Glycans Using Fragment Molecular Orbital and Molecular Dynamics Methods
inferred← citeshttps://doi.org/10.1002/mabi.201400443openalex-snapshot
Combinatorial Screening for Specific Drug Solubilizers with Switchable Release Profiles
inferred← citeshttps://doi.org/10.1002/minf.201100134openalex-snapshot
Comparative Occupancy Analysis (CoOAn) – A Straightforward and Directly Applicable 3D‐QSAR Formalism to Extract Molecular Features Obligatory for Designing Potent Leads
inferred← citeshttps://doi.org/10.1002/minf.201600123openalex-snapshot
Identification of CLK1 Inhibitors by a Fragment–linking Based Virtual Screening
inferred← citeshttps://doi.org/10.1002/qsar.19960150604openalex-snapshot
Estimation of Caco‐2 Cell Permeability using Calculated Molecular Descriptors
inferred← citeshttps://doi.org/10.1002/slct.202300196openalex-snapshot
Compounds Interacting with Cholecystokinin as Potential Drugs Against Excessive Weight Gain and Obesity
inferred← citeshttps://doi.org/10.1002/slct.202300549openalex-snapshot
Development of Tyrosine Phosphatase 1B Inhibitors Based on Molecular Docking, Kinetics, and Toxicity Studies
inferred← citeshttps://doi.org/10.1006/jmbi.1997.1336openalex-snapshot
Neutralizing epitopes on the extracellular interferon γ receptor (IFNγR) α-chain characterized by homolog scanning mutagenesis and X-ray crystal structure of the A6 Fab-IFNγR 1-108 complex 1 1Edited by R. Huber
inferred← citeshttps://doi.org/10.1006/jmbi.1997.1396openalex-snapshot
The three-dimensional high resolution structure of human interferon α-2a determined by heteronuclear NMR spectroscopy in solution
inferred← citeshttps://doi.org/10.1006/jmbi.1999.2736openalex-snapshot
Crystal structure of Aspergillus niger pH 2.5 acid phosphatase at 2.4 Å resolution
inferred← citeshttps://doi.org/10.1006/jmbi.1999.2859openalex-snapshot
Characterization of the binding interface between ubiquitin and class I human ubiquitin-conjugating enzyme 2b by multidimensional heteronuclear NMR spectroscopy in solution 1 1Edited by P. E. Wright
inferred← citeshttps://doi.org/10.1006/jmbi.2000.4296openalex-snapshot
Crystal Structures of Streptococcus pneumoniaeN-Acetylglucosamine-1-phosphate Uridyltransferase, GlmU, in Apo Form at 2.33Å Resolution and in Complex with UDP-N-Acetylglucosamine and Mg2+ at 1.96Å Resolution
inferred← citeshttps://doi.org/10.1007/0-306-46862-x_196openalex-snapshot
Molecular modeling and design of metal binding template assembled synthetic proteins (TASP)
inferred← citeshttps://doi.org/10.1007/978-1-4757-3273-3_5openalex-snapshot
Topological Pharmacophore Description of Chemical Structures using MAB-Force-Field-Derived Data and Corresponding Similarity Measures
inferred← citeshttps://doi.org/10.1007/978-1-4939-7465-8_7openalex-snapshot
Methods of Exploring Protein–Ligand Interactions to Guide Medicinal Chemistry Efforts
inferred← citeshttps://doi.org/10.1007/978-3-642-46879-7_4openalex-snapshot
Empirical Classical Force Fields for Molecular Systems
inferred← citeshttps://doi.org/10.1007/978-3-662-03141-4_4openalex-snapshot
Structure-Based Ligand Design
inferred← citeshttps://doi.org/10.1007/978-3-662-05314-0_8openalex-snapshot
From Structure to Recognition Principles: Mining in Crystal Data as a Prerequisite for Drug Design
inferred← citeshttps://doi.org/10.1007/978-94-010-0464-0_192openalex-snapshot
Molecular Modeling: Indispensable Tool at the Interface Between Structural Analysis and Molecular Design
inferred← citeshttps://doi.org/10.1007/978-94-017-1120-3_1openalex-snapshot
Empirical classical interaction functions for molecular simulation
inferred← citeshttps://doi.org/10.1007/bf00124471openalex-snapshot
Computational combinatorial ligand design: Application to human ?-thrombin
inferred← citeshttps://doi.org/10.1007/bf00211158openalex-snapshot
Determination of the solution structure of the SH3 domain of human p56 Lck tyrosine kinase
inferred← citeshttps://doi.org/10.1007/bf02174467openalex-snapshot
Computational combinatorial chemistry for de novo ligand design: Review and assessment
inferred← citeshttps://doi.org/10.1007/bf02174468openalex-snapshot
Toward a more efficient handling of conformational flexibility in computer-assisted modelling of drug molecules
inferred← citeshttps://doi.org/10.1007/s001090000113openalex-snapshot
Structural studies of matrix metalloproteinases
inferred← citeshttps://doi.org/10.1007/s00232-018-0027-xopenalex-snapshot
Catalysis of Ground State cis $$\rightarrow$$ → trans Isomerization of Bacteriorhodopsin’s Retinal Chromophore by a Hydrogen-Bond Network
inferred← citeshttps://doi.org/10.1007/s00604-020-04447-9openalex-snapshot
Experimental and theoretical study for miR-155 detection through resveratrol interaction with nucleic acids using magnetic core-shell nanoparticles
inferred← citeshttps://doi.org/10.1007/s10337-025-04456-xopenalex-snapshot
An Assay for Isoprenaline HCl in a Pharmaceutical Injectable Formulation by RP-HPLC Method: A Molecular Docking and DFT Study of Isoprenaline HCl
inferred← citeshttps://doi.org/10.1007/s10482-006-9082-xopenalex-snapshot
Sequential and structural analysis of [NiFe]-hydrogenase-maturation proteins from Desulfovibrio vulgaris Miyazaki F
inferred← citeshttps://doi.org/10.1007/s10517-015-2805-0openalex-snapshot
Role of Peptide Bond in the Realization of Biological Activity of Short Peptides
inferred← citeshttps://doi.org/10.1007/s10593-013-1319-9openalex-snapshot
New macrocycles with potent antituberculosis activity accessed by one-pot multicomponent reactions
inferred← citeshttps://doi.org/10.1007/s10822-019-00196-xopenalex-snapshot
A benchmark study of loop modeling methods applied to G protein-coupled receptors
inferred← citeshttps://doi.org/10.1007/s10822-019-00239-3openalex-snapshot
The role of hydration effects in 5-fluorouridine binding to SOD1: insight from a new 3D-RISM-KH based protocol for including structural water in docking simulations
inferred← citeshttps://doi.org/10.1007/s11030-025-11258-8openalex-snapshot
Structural and computational analysis of monkeypox virus methyltransferase: dynamic inhibition mechanisms and their implications for antiviral design
inferred← citeshttps://doi.org/10.1007/s11418-026-02017-6openalex-snapshot
Inhibitory effects of three genuine resin glycosides from Calystegia hederacea on in vitro porcine lipase assay and in silico docking simulation analysis
inferred← citeshttps://doi.org/10.1016/b978-0-08-100098-4.00002-8openalex-snapshot
Structure-Based Ligand Design I
inferred← citeshttps://doi.org/10.1016/j.bbagen.2014.10.013openalex-snapshot
Extension of the free energy workflow FEW towards implicit solvent/implicit membrane MM–PBSA calculations
inferred← citeshttps://doi.org/10.1016/j.bbrc.2019.10.196openalex-snapshot
Determination of a T cell receptor of potent CD8+ T cells against simian immunodeficiency virus infection in Burmese rhesus macaques
inferred← citeshttps://doi.org/10.1016/j.biopha.2023.115214openalex-snapshot
In-vivo anti-diabetic and anti-hyperlipidemic effects of natural metabolites from resin of Commiphora mukul and their in-silico to in-vitro target fishing
inferred← citeshttps://doi.org/10.1016/j.biopha.2024.116163openalex-snapshot
Novel SK channel positive modulators prevent ferroptosis and excitotoxicity in neuronal cells
inferred← citeshttps://doi.org/10.1016/j.bmc.2004.12.053openalex-snapshot
Development of α-keto-based inhibitors of cruzain, a cysteine protease implicated in Chagas disease
inferred← citeshttps://doi.org/10.1016/j.bmc.2006.03.042openalex-snapshot
Dose-dependent antithrombotic activity of an orally active tissue factor/factor VIIa inhibitor without concomitant enhancement of bleeding propensity
inferred← citeshttps://doi.org/10.1016/j.bmc.2007.10.075openalex-snapshot
Structure-based optimization of cephalothin-analogue boronic acids as β-lactamase inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmc.2008.02.042openalex-snapshot
Proteasome inhibition by peptide-semicarbazones
inferred← citeshttps://doi.org/10.1016/j.bmc.2010.05.007openalex-snapshot
Synthesis, DNA-binding ability and anticancer activity of benzothiazole/benzoxazole–pyrrolo[2,1-c][1,4]benzodiazepine conjugates
inferred← citeshttps://doi.org/10.1016/j.bmc.2010.08.007openalex-snapshot
Design and preparation of sterol mimetics as potential antiparasitics
inferred← citeshttps://doi.org/10.1016/j.bmc.2012.05.023openalex-snapshot
Systematic SAR study of the side chain of nonsecosteroidal vitamin D3 analogs
inferred← citeshttps://doi.org/10.1016/j.bmc.2012.11.029openalex-snapshot
Effects of fluorines on nonsecosteroidal vitamin D receptor agonists
inferred← citeshttps://doi.org/10.1016/j.bmc.2013.01.042openalex-snapshot
A series of nonsecosteroidal vitamin D receptor agonists for osteoporosis therapy
inferred← citeshttps://doi.org/10.1016/j.bmc.2014.12.021openalex-snapshot
MCR synthesis of a tetracyclic tetrazole scaffold
inferred← citeshttps://doi.org/10.1016/j.bmc.2016.08.025openalex-snapshot
Development, synthesis and structure–activity-relationships of inhibitors of the macrophage infectivity potentiator (Mip) proteins of Legionella pneumophila and Burkholderia pseudomallei
inferred← citeshttps://doi.org/10.1016/j.bmc.2019.07.055openalex-snapshot
Fluorescent analogs of peptoid-based HDAC inhibitors: Synthesis, biological activity and cellular uptake kinetics
inferred← citeshttps://doi.org/10.1016/j.bmc.2020.115529openalex-snapshot
Synthesis and biological evaluation of triazolyl-substituted benzyloxyacetohydroxamic acids as LpxC inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmc.2026.118794openalex-snapshot
Structure-based design of a 1H-Tetrazole-containing scaffold for Caspase-1 inhibition: Synthesis, biological evaluation, and preliminary in Vivo studies
inferred← citeshttps://doi.org/10.1016/j.bmcl.2004.04.049openalex-snapshot
Aminomethylpyridines as DPP-IV inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmcl.2006.06.081openalex-snapshot
Synthesis and evaluation of anilinohexafluoroisopropanols as activators/modulators of LXRα and β
inferred← citeshttps://doi.org/10.1016/j.bmcl.2009.04.062openalex-snapshot
Identification of Hsp70 modulators through modeling of the substrate binding domain
inferred← citeshttps://doi.org/10.1016/j.bmcl.2009.04.083openalex-snapshot
Natural product inhibitors of protein–protein interactions mediated by Src-family SH2 domains
inferred← citeshttps://doi.org/10.1016/j.bmcl.2010.06.126openalex-snapshot
Discovery of a factor Xa inhibitor (3R,4R)-1-(2,2-difluoro-ethyl)-pyrrolidine-3,4-dicarboxylic acid 3-[(5-chloro-pyridin-2-yl)-amide] 4-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenyl]-amide} as a clinical candidate
inferred← citeshttps://doi.org/10.1016/j.bmcl.2010.09.119openalex-snapshot
Identification of potent ITK inhibitors through focused compound library design including structural information
inferred← citeshttps://doi.org/10.1016/j.bmcl.2011.01.035openalex-snapshot
Optimisation of ITK inhibitors through successive iterative design cycles
inferred← citeshttps://doi.org/10.1016/j.bmcl.2011.03.098openalex-snapshot
3-Amino-pyrazolo[3,4-d]pyrimidines as p38α kinase inhibitors: Design and development to a highly selective lead
inferred← citeshttps://doi.org/10.1016/j.bmcl.2011.06.128openalex-snapshot
Discovery and hit-to-lead optimization of novel allosteric glucokinase activators
inferred← citeshttps://doi.org/10.1016/j.bmcl.2012.10.045openalex-snapshot
Design and evaluation of azaindole-substituted N-hydroxypyridones as glyoxalase I inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmcl.2013.04.020openalex-snapshot
Discovery of novel pyrazolo[1,5-a]pyrimidines as potent pan-Pim inhibitors by structure- and property-based drug design
inferred← citeshttps://doi.org/10.1016/j.bmcl.2013.05.003openalex-snapshot
BACE1 inhibitors: A head group scan on a series of amides
inferred← citeshttps://doi.org/10.1016/j.bmcl.2015.11.019openalex-snapshot
2,3′-Bis(1′H-indole) heterocycles: New p53/MDM2/MDMX antagonists
inferred← citeshttps://doi.org/10.1016/j.bmcl.2019.05.036openalex-snapshot
Design, synthesis and structure activity relationships of indazole and indole derivatives as potent glucagon receptor antagonists
inferred← citeshttps://doi.org/10.1016/j.bmcl.2019.126668openalex-snapshot
Discovery of potent and orally bioavailable indazole-based glucagon receptor antagonists for the treatment of type 2 diabetes
inferred← citeshttps://doi.org/10.1016/j.bpc.2021.106660openalex-snapshot
Homology modelling, molecular dynamics simulation and docking evaluation of β-tubulin of Schistosoma mansoni
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