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PRODRG, a program for generating molecular topologies and unique molecular descriptors from coordinates of small molecules
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Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/ange.19700820120openalex-snapshot
Handbook of Chemistry and Physics. Herausgeg. von R. C. Weast. 49. Auflage, The Chemical Rubber Co., Cleveland, Ohio, 1968. 2096 Seiten, geb. DM 89.80
inferredcites →https://doi.org/10.1002/anie.199009921openalex-snapshot
Computer Simulation of Molecular Dynamics: Methodology, Applications, and Perspectives in Chemistry
inferredcites →https://doi.org/10.1002/jcc.540120716openalex-snapshot
Determination of molecular topology and atomic hybridization states from heavy atom coordinates
inferredcites →https://doi.org/10.1006/jmbi.1993.1260openalex-snapshot
Three-dimensional Structure of an Anti-steroid Fab′ and Progesterone-Fab′ Complex
inferredcites →https://doi.org/10.1016/0021-9991(77)90098-5openalex-snapshot
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes
inferredcites →https://doi.org/10.1016/0263-7855(90)80070-vopenalex-snapshot
WHAT IF: A molecular modeling and drug design program
inferredcites →https://doi.org/10.1016/b978-0-12-406560-4.x5001-6openalex-snapshot
Molecular Connectivity in Chemistry and Drug Research
inferredcites →https://doi.org/10.1016/s0016-0032(30)91499-8openalex-snapshot
Handbook of chemistry and physics
inferredcites →https://doi.org/10.1016/s0021-9258(18)53039-8openalex-snapshot
The adipocyte lipid-binding protein at 1.6-A resolution. Crystal structures of the apoprotein and with bound saturated and unsaturated fatty acids.
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/10.1021/bi00130a019openalex-snapshot
Crystallographic analysis of transition state mimics binding to penicillopepsin: difluorostatine- and difluorostatone-containing peptides
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Automatic assignment of chemical connectivity to organic molecules in the Cambridge Structural Database
inferredcites →https://doi.org/10.1021/ci00016a013openalex-snapshot
Comparison of conformations of small molecule structures from the Protein Data Bank with those generated by Concord, Cobra, ChemDBS-3D, and Converter and those extracted from the Cambridge Structural Database
inferredcites →https://doi.org/10.1021/ci00057a005openalex-snapshot
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
inferredcites →https://doi.org/10.1021/ci00062a008openalex-snapshot
SMILES. 2. Algorithm for generation of unique SMILES notation
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SMILES. 3. DEPICT. Graphical depiction of chemical structures
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Expression, characterization and crystallographic analysis of telluromethionyl dihydrofolate reductase
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Molecular Dynamics and DFT Structural, Spectroscopic, Electronic, and Biochemical Characterization of 2‐(1‐Methyl‐2‐Oxoindolin‐3‐Ylidene) Malononitrile Using Noncovalent Interaction Analysis
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In Silico Evaluation of Antimicrobial Activity, Target Binding, and Drug‐Likeness Properties of Pyridine–Pyrrole Conjugates
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Identification of Potent Molecule for Rifampicin‐Resistant Mycobacterium tuberculosis using Natural Compounds by Structure‐Based Analysis
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Molecular dynamics studies of a hexameric purine nucleoside phosphorylase
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Formulate Lornoxicam Bio Adhesive Microspheres Using Different Polymers by Ionotropic Gelation Method and Emulsion Cross Linking Method: An Integrated Molecular Dynamics Approach
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Structural flexibility and interactions of PTP1B’s S-loop
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A comprehensive molecular docking-based study to identify potential drug-candidates against the novel and emerging severe fever with thrombocytopenia syndrome virus (SFTSV) by targeting the nucleoprotein
inferred← citeshttps://doi.org/10.1007/s13738-017-1256-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s40203-026-00601-yopenalex-snapshot
Computational identification of lead compounds against cancer through screening of an indoline-pyrimidine-based library
inferred← citeshttps://doi.org/10.1007/s42250-024-01148-1openalex-snapshot
Prediction of ESR1 Network and Molecular Modeling Analysis of Bioactive Molecules from Ficus microcarpa Targeting ER-alpha for Breast Cancer Therapy
inferred← citeshttps://doi.org/10.1007/s42250-025-01438-2openalex-snapshot
Exploring Phyto-Resources of Tulsi for the Management of Depression: A Discovery Through Computational and Pharmacological Studies
inferred← citeshttps://doi.org/10.1007/s42250-026-01701-0openalex-snapshot
Exploring Acetylcholinesterase Inhibitors Derived from Foxtail Millet Polyphenols for The Management of Alzheimer’s Disease
inferred← citeshttps://doi.org/10.1007/s42485-019-00012-yopenalex-snapshot
A network pharmacology approach to investigate the pharmacological effect of curcumin and capsaicin targets in cancer angiogenesis by module-based PPI network analysis
inferred← citeshttps://doi.org/10.1007/s44361-026-00056-yopenalex-snapshot
Evaluating potential Leclercia adecarboxylata transfer RNA sulfurtransferase inhibitors as therapeutic targets via molecular docking and dynamics simulations
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00096-1openalex-snapshot
Protein Three-Dimensional Structure Validation
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.02534-8openalex-snapshot
Protein Three-Dimensional Structure Validation
inferred← citeshttps://doi.org/10.1016/b978-0-12-809633-8.20222-7openalex-snapshot
Functional Genomics
inferred← citeshttps://doi.org/10.1016/bs.mie.2020.12.015openalex-snapshot
Structural analysis of PET-degrading enzymes PETase and MHETase from Ideonella sakaiensis
inferred← citeshttps://doi.org/10.1016/j.abb.2003.12.035openalex-snapshot
Mutagenesis and molecular dynamics suggest structural and functional roles for residues in the N-terminal portion of the cytochrome P450 2B1 I helix
inferred← citeshttps://doi.org/10.1016/j.abb.2007.03.010openalex-snapshot
Structural and energetic aspects of Grb2-SH2 domain-swapping
inferred← citeshttps://doi.org/10.1016/j.abb.2011.01.022openalex-snapshot
Crystal structure determination and dynamic studies of Mycobacterium tuberculosis Cytidine deaminase in complex with products
inferred← citeshttps://doi.org/10.1016/j.abb.2025.110368openalex-snapshot
Design, synthesis, and inhibition of α-glucosidase by novel l-phenylalanine-derived hydrazones: Kinetic, molecular docking, and dynamics studies
inferred← citeshttps://doi.org/10.1016/j.bbamem.2010.12.004openalex-snapshot
Homology modeling of human CCR5 and analysis of its binding properties through molecular docking and molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.bbamem.2016.02.036openalex-snapshot
Efficient preparation and analysis of membrane and membrane protein systems
inferred← citeshttps://doi.org/10.1016/j.bbapap.2003.09.014openalex-snapshot
Structure of the D142N mutant of the family 18 chitinase ChiB from Serratia marcescens and its complex with allosamidin
inferred← citeshttps://doi.org/10.1016/j.bbapap.2009.03.011openalex-snapshot
Structural and thermodynamic analysis of thrombin:suramin interaction in solution and crystal phases
inferred← citeshttps://doi.org/10.1016/j.bbrc.2005.10.191openalex-snapshot
The crystal structure of an odorant binding protein from Anopheles gambiae: Evidence for a common ligand release mechanism
inferred← citeshttps://doi.org/10.1016/j.bbrc.2011.06.057openalex-snapshot
Neuraminidase inhibitor R-125489 – A promising drug for treating influenza virus: Steered molecular dynamics approach
inferred← citeshttps://doi.org/10.1016/j.bbrc.2024.150253openalex-snapshot
Deciphering the drug delivery potential of Type1 lipid transfer protein from Citrus sinensis for enhancing the therapeutic efficacy of drugs
inferred← citeshttps://doi.org/10.1016/j.bcp.2010.03.016openalex-snapshot
HMBA depolymerizes microtubules, activates mitotic checkpoints and induces mitotic block in MCF-7 cells by binding at the colchicine site in tubulin
inferred← citeshttps://doi.org/10.1016/j.biochi.2005.02.002openalex-snapshot
The conserved residue Phe273(282) of PPARα(γ), beyond the ligand-binding site, functions in binding affinity through solvation effect
inferred← citeshttps://doi.org/10.1016/j.biochi.2011.10.003openalex-snapshot
Crystal structure and molecular dynamics studies of purine nucleoside phosphorylase from Mycobacterium tuberculosis associated with acyclovir
inferred← citeshttps://doi.org/10.1016/j.biochi.2013.10.008openalex-snapshot
Exploring unsymmetrical dyads as efficient inhibitors against the insect β-N-acetyl-d-hexosaminidase OfHex2
inferred← citeshttps://doi.org/10.1016/j.bioorg.2017.09.005openalex-snapshot
New indole-based chalconoids as tubulin-targeting antiproliferative agents
inferred← citeshttps://doi.org/10.1016/j.bioorg.2019.102972openalex-snapshot
Dipyridamole inhibits α-amylase/α-glucosidase at sub-micromolar concentrations; in-vitro, in-vivo and theoretical studies
inferred← citeshttps://doi.org/10.1016/j.biopha.2018.04.198openalex-snapshot
Biochemical and computational evaluation of Triptolide-induced cytotoxicity against NSCLC
inferred← citeshttps://doi.org/10.1016/j.biopha.2018.05.127openalex-snapshot
Indirubin, a bis-indole alkaloid binds to tubulin and exhibits antimitotic activity against HeLa cells in synergism with vinblastine
inferred← citeshttps://doi.org/10.1016/j.bios.2006.03.014openalex-snapshot
Lipoate-based imprinted self-assembled molecular thin films for biosensor applications
inferred← citeshttps://doi.org/10.1016/j.bmc.2007.10.031openalex-snapshot
Pharmacomodulation on the 3-acetylursolic acid skeleton: Design, synthesis, and biological evaluation of novel N-{3-[4-(3-aminopropyl)piperazinyl]propyl}-3-O-acetylursolamide derivatives as antimalarial agents
inferred← citeshttps://doi.org/10.1016/j.bmc.2007.12.027openalex-snapshot
Synthesis, dopaminergic profile, and molecular dynamics calculations of N-aralkyl substituted 2-aminoindans
inferred← citeshttps://doi.org/10.1016/j.bmc.2008.03.044openalex-snapshot
Molecular modeling and dynamics simulations of PNP from Streptococcus agalactiae
inferred← citeshttps://doi.org/10.1016/j.bmc.2008.07.051openalex-snapshot
Molecular modeling and dynamics studies of Shikimate Kinase from Bacillus anthracis
inferred← citeshttps://doi.org/10.1016/j.bmc.2008.08.046openalex-snapshot
CYP19 (aromatase): Exploring the scaffold flexibility for novel selective inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmc.2011.11.054openalex-snapshot
Cell-based and in-silico studies on the high intrinsic activity of two boron-containing salbutamol derivatives at the human β2-adrenoceptor
inferred← citeshttps://doi.org/10.1016/j.bpc.2009.02.006openalex-snapshot
Molecular modeling, dynamics and docking studies of Purine Nucleoside Phosphorylase from Streptococcus pyogenes
inferred← citeshttps://doi.org/10.1016/j.bpc.2025.107512openalex-snapshot
Unraveling the molecular interaction of Larotrectinib with calf thymus DNA: A comprehensive study using multi-spectroscopic, thermodynamic, and computational techniques
inferred← citeshttps://doi.org/10.1016/j.bpj.2010.10.047openalex-snapshot
Long Route or Shortcut? A Molecular Dynamics Study of Traffic of Thiocholine within the Active-Site Gorge of Acetylcholinesterase
inferred← citeshttps://doi.org/10.1016/j.carbpol.2018.09.032openalex-snapshot
Comparative molecular dynamic simulation study on the use of chitosan for temperature stabilization of interferon αII
inferred← citeshttps://doi.org/10.1016/j.carres.2003.09.026openalex-snapshot
Molecular dynamics simulation of a decasaccharide fragment of heparin in aqueous solution
inferred← citeshttps://doi.org/10.1016/j.cbi.2021.109673openalex-snapshot
Anticancer agents based on Plastoquinone analogs with N-phenylpiperazine: Structure-activity relationship and mechanism of action in breast cancer cells
inferred← citeshttps://doi.org/10.1016/j.chembiol.2003.10.001openalex-snapshot
Binding Structure of Elastase Inhibitor Scyptolin A
inferred← citeshttps://doi.org/10.1016/j.chembiol.2003.12.013openalex-snapshot
Conversion of Squalene to the Pentacarbocyclic Hopene
inferred← citeshttps://doi.org/10.1016/j.chembiol.2005.05.011openalex-snapshot
Defining Cdk5 Ligand Chemical Space with Small Molecule Inhibitors of Tau Phosphorylation
inferred← citeshttps://doi.org/10.1016/j.chembiol.2008.05.014openalex-snapshot
Bacterial Base Excision Repair Enzyme Fpg Recognizes Bulky N-Substituted-FapydG Lesion via Unproductive Binding Mode
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2015.06.074openalex-snapshot
Molecular dynamic simulation of asphaltene co-aggregation with humic acid during oil spill
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2016.06.041openalex-snapshot
Insights into asphaltene aggregation in the Na-montmorillonite interlayer
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2020.127007openalex-snapshot
Elucidating the potential neurotoxicity of chiral phenthoate: Molecular insight from experimental and computational studies
inferred← citeshttps://doi.org/10.1016/j.chphi.2024.100512openalex-snapshot
Pharmacophore, QSAR, molecular docking, molecular dynamics and ADMET study of trisubstituted benzimidazole derivatives as potent anti-tubercular agents
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2022.107797openalex-snapshot
Integrated in silico and experimental discovery of trimeric peptide ligands targeting Butyrylcholinesterase
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2022.106349openalex-snapshot
In vitro and in silico perspectives to explain anticancer activity of a novel syringic acid analog ((4-(1H-1, 3-benzodiazol-2-yl)-2, 6-dimethoxy phenol)) through apoptosis activation and NFkB inhibition in K562 leukemia cells
inferred← citeshttps://doi.org/10.1016/j.comptc.2017.04.007openalex-snapshot
QTAIM and NCI analysis of intermolecular interactions in steroid ligands binding a cytochrome P450 enzyme – Beyond the most obvious interactions
inferred← citeshttps://doi.org/10.1016/j.comtox.2022.100257openalex-snapshot
Molecular recognition of some novel mTOR kinase inhibitors to develop anticancer leads by drug-likeness, molecular docking and molecular dynamics based virtual screening strategy
inferred← citeshttps://doi.org/10.1016/j.csbj.2023.09.024openalex-snapshot
CHAPERON g : A tool for automated GROMACS-based molecular dynamics simulations and trajectory analyses
inferred← citeshttps://doi.org/10.1016/j.drudis.2008.06.006openalex-snapshot
Limitations and lessons in the use of X-ray structural information in drug design
inferred← citeshttps://doi.org/10.1016/j.ejmech.2010.10.009openalex-snapshot
Receptor-dependent (RD) 3D-QSAR approach of a series of benzylpiperidine inhibitors of human acetylcholinesterase (HuAChE)
inferred← citeshttps://doi.org/10.1016/j.ejmech.2011.01.045openalex-snapshot
Structure-based design and biological profile of (E)-N-(4-Nitrobenzylidene)-2-naphthohydrazide, a novel small molecule inhibitor of IκB kinase-β
inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.09.099openalex-snapshot
Design of inhibitors of thymidylate kinase from Variola virus as new selective drugs against smallpox
inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.111860openalex-snapshot
Synthesis and characterization of quinoline-carbaldehyde derivatives as novel inhibitors for leishmanial methionine aminopeptidase 1
inferred← citeshttps://doi.org/10.1016/j.ejps.2019.105040openalex-snapshot
Inhibitory effects of selected antibiotics on the activities of α-amylase and α-glucosidase: In-vitro, in-vivo and theoretical studies
inferred← citeshttps://doi.org/10.1016/j.ejps.2021.105790openalex-snapshot
Insight of Synergistic Effect between CPP and Cargo on the Facilitation Mechanisms of R7-PTX Translocation: Experiments and Molecular Simulations
inferred← citeshttps://doi.org/10.1016/j.febslet.2005.08.089openalex-snapshot
Compact oleic acid in HAMLET
inferred← citeshttps://doi.org/10.1016/j.febslet.2012.02.029openalex-snapshot
Atomic resolution of the crystal structure of the hyperthermophilic family 12 endocellulase and stabilizing role of the DxDxDG calcium‐binding motif in Pyrococcus furiosus
inferred← citeshttps://doi.org/10.1016/j.foodhyd.2022.107830openalex-snapshot
Insight into the binding behavior, structure, and thermal stability properties of β-lactoglobulin/Amoxicillin complex in a neutral environment
inferred← citeshttps://doi.org/10.1016/j.ijantimicag.2018.12.011openalex-snapshot
In silico studies and evaluation of antiparasitic role of a novel pyruvate phosphate dikinase inhibitor in Leishmania donovani infected macrophages
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2008.04.007openalex-snapshot
Effects of surfactant, salt and solvent on the structure and activity of adenosine deaminase: Molecular dynamic and spectrophotometric studies
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2016.10.099openalex-snapshot
Structural basis of transport function in major facilitator superfamily protein from Trichoderma harzianum
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2017.02.106openalex-snapshot
Characterization of the interaction of glycyrrhizin and glycyrrhetinic acid with bovine serum albumin by spectrophotometric-gradient flow injection titration technique and molecular modeling simulations
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2017.10.129openalex-snapshot
Investigation on human serum albumin and Gum Tragacanth interactions using experimental and computational methods
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2018.04.090openalex-snapshot
Structural and functional highlights of methionine aminopeptidase 2 from Leishmania donovani
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2020.10.096openalex-snapshot
Crystallographic and molecular dynamics simulation analysis of NAD synthetase from methicillin resistant Staphylococcus aureus (MRSA)
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2022.06.110openalex-snapshot
Biochemical and molecular insights on the bioactivity and binding interactions of Bacillus australimaris NJB19 L-asparaginase
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2022.11.049openalex-snapshot
Molecular insights into the critical role of gallate moiety of green tea catechins in modulating prion fibrillation, cellular internalization, and neuronal toxicity
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2023.123670openalex-snapshot
Putative interactions between transthyretin and endosulfan II and its relevance in breast cancer
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2024.130312openalex-snapshot
Homology modeling and molecular docking studies to decrease glutamine affinity of Yarrowia lipolytica L-asparaginase
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2024.130811openalex-snapshot
Characterization of Type1 Lipid Transfer Protein from Citrus sinensis: Unraveling its potential as an antimicrobial and insecticidal agent
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2024.138829openalex-snapshot
Employing spectroscopic, calorimetric and structural bioinformatics approaches to decipher the binding mechanism of mangiferin with human transferrin
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