Research graph
References from Uncovering Anti-Cancer Potential of Clausena anisata Bioactives via Network Pharmacology-Based Target Prediction, Virtual Screening, Docking, ADMET Analysis, and Molecular Dynamics Simulation. Local targets link to admitted publications; unresolved targets remain external evidence.
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
10.1016/j.softx.2015.06.001 · 2015 · External reference
Natural Products/Bioactive Compounds as a Source of Anticancer Drugs
10.3390/cancers14246203 · 2022 · External reference
Computing topological parameters of biological networks
10.1093/bioinformatics/btm554 · 2008 · External reference
GROMACS: A message-passing parallel molecular dynamics implementation
10.1016/0010-4655(95)00042-e · 1995 · External reference
Mechanisms, Anti-Quorum-Sensing Actions, and Clinical Trials of Medicinal Plant Bioactive Compounds against Bacteria: A Comprehensive Review
10.3390/molecules27051484 · 2022 · External reference
Canonical sampling through velocity rescaling
10.1063/1.2408420 · 2007 · External reference
Molecular mechanisms of chaperone-directed protein folding: Insights from atomistic simulations
10.1002/pro.4880 · 2024 · External reference
cytoHubba: identifying hub objects and sub-networks from complex interactome
10.1186/1752-0509-8-s4-s11 · 2014 · External reference
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
10.1038/srep42717 · 2017 · External reference
High throughput docking for library design and library prioritization
10.1002/1097-0134(20010501)43:2<113::aid-prot1023>3.0.co;2-t · 2001 · External reference
Silver catalyzed synthesis of N-arylated quinazolin-4(3H)-ones: Biological screening and in silico insights against Mycobacterium tuberculosis
10.1016/j.molstruc.2026.146045 · 2026 · External reference
Prediction of Drug Absorption Using Multivariate Statistics
10.1021/jm000292e · 2000 · External reference
A smooth particle mesh Ewald method
10.1063/1.470117 · 1995 · External reference
Integrated Network Pharmacology Approach for Drug Combination Discovery: A Multi-Cancer Case Study
10.3390/cancers14082043 · 2022 · External reference
SwissTargetPrediction: a web server for target prediction of bioactive small molecules
10.1093/nar/gku293 · 2014 · External reference
A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery. 1. A Qualitative and Quantitative Characterization of Known Drug Databases
10.1021/cc9800071 · 1999 · External reference
LINCS: A linear constraint solver for molecular simulations
10.1002/(sici)1096-987x(199709)18:12<1463::aid-jcc4>3.0.co;2-h · 1997 · External reference
Network pharmacology: the next paradigm in drug discovery
10.1038/nchembio.118 · 2008 · External reference
Comparison of simple potential functions for simulating liquid water
10.1063/1.445869 · 1983 · External reference
Network-Based Approaches for Disease-Gene Association Prediction Using Protein-Protein Interaction Networks
10.3390/ijms23137411 · 2022 · External reference
CAESAR: A New Conformer Generation Algorithm Based on Recursive Buildup and Local Rotational Symmetry Consideration
2007 · External reference
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
10.1016/s0169-409x(96)00423-1 · 1997 · External reference
The discovery of potential acetylcholinesterase inhibitors: A combination of pharmacophore modeling, virtual screening, and molecular docking studies
10.1186/1423-0127-18-8 · 2011 · External reference
A Review of Cytotoxic Plants of the Indian Subcontinent and a Broad-Spectrum Analysis of Their Bioactive Compounds
10.3390/molecules25081904 · 2020 · External reference
IMPPAT: A curated database of Indian Medicinal Plants, Phytochemistry And Therapeutics
10.1038/s41598-018-22631-z · 2018 · External reference
Simple Selection Criteria for Drug-like Chemical Matter
10.1021/jm015507e · 2001 · External reference
10.53388/tmr20220417001
10.53388/tmr20220417001 · External reference
Ligand-based Pharmacophore Modeling, Virtual Screening and Molecular Docking Studies for Discovery of Potential Topoisomerase I Inhibitors
External reference
Ligand-based Pharmacophore Modeling, Virtual Screening and Molecular Docking Studies for Discovery of Potential Topoisomerase I Inhibitors
External reference
Polymorphic transitions in single crystals: A new molecular dynamics method
10.1063/1.328693 · 1981 · External reference
The DisGeNET knowledge platform for disease genomics: 2019 update
2019 · External reference
Validation Studies of the Site-Directed Docking Program LibDock
10.1021/ci6004299 · 2007 · External reference
Cytoscape: A Software Environment for Integrated Models of Biomolecular Interaction Networks
10.1101/gr.1239303 · 2003 · External reference
Chemical Constituents from Stem Bark and Roots of Clausena anisata
10.3390/molecules171113673 · 2012 · External reference
The GeneCards Suite: From Gene Data Mining to Disease Genome Sequence Analyses
10.1002/cpbi.5 · 2016 · External reference
The STRING database in 2023: protein–protein association networks and functional enrichment analyses for any sequenced genome of interest
10.1093/nar/gkac1000 · 2023 · External reference
gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS
10.1021/acs.jctc.1c00645 · 2021 · External reference
Molecular Properties That Influence the Oral Bioavailability of Drug Candidates
10.1021/jm020017n · 2002 · External reference
Antiproliferative Properties of Clausine-B against Cancer Cell Lines
2009 · External reference
Imperatorin efficiently blocks TNF-α-mediated activation of ROS/PI3K/Akt/NF-κB pathway
10.3892/or.2017.5581 · 2017 · External reference
Sampling Challenges of MM/PBSA Binding Energy Calculations
10.1021/acs.jpcb.5c04908 · 2025 · External reference
Advancements and limitations in traditional anti-cancer therapies: a comprehensive review of surgery, chemotherapy, radiation therapy, and hormonal therapy
10.1007/s12672-025-02198-8 · 2025 · External reference
Exploring Herbal Compounds as Targeted Therapies for Breast Cancer: Insights from Network Pharmacology, Molecular Docking, MD Simulation, ADME-Toxicity and DFT Profiles
10.5812/ijpr-153579 · 2024 · External reference
A fast force field generation tool for small organic molecules
10.1002/jcc.21816 · 2011 · External reference
Unresolved reference
External reference
LINCS: A linear constraint solver for molecular simulations
10.1002/(sici)1096-987x(199709)18:12<1463::aid-jcc4>3.0.co;2-h · ExternalCitation · doi-reference
High throughput docking for library design and library prioritization
10.1002/1097-0134(20010501)43:2<113::aid-prot1023>3.0.co;2-t · ExternalCitation · doi-reference
The GeneCards Suite: From Gene Data Mining to Disease Genome Sequence Analyses
10.1002/cpbi.5 · ExternalCitation · doi-reference
A fast force field generation tool for small organic molecules
10.1002/jcc.21816 · ExternalCitation · doi-reference
Molecular mechanisms of chaperone-directed protein folding: Insights from atomistic simulations
10.1002/pro.4880 · ExternalCitation · doi-reference
Advancements and limitations in traditional anti-cancer therapies: a comprehensive review of surgery, chemotherapy, radiation therapy, and hormonal therapy
10.1007/s12672-025-02198-8 · ExternalCitation · doi-reference
GROMACS: A message-passing parallel molecular dynamics implementation
10.1016/0010-4655(95)00042-e · ExternalCitation · doi-reference
Silver catalyzed synthesis of N-arylated quinazolin-4(3H)-ones: Biological screening and in silico insights against Mycobacterium tuberculosis
10.1016/j.molstruc.2026.146045 · ExternalCitation · doi-reference
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
10.1016/j.softx.2015.06.001 · ExternalCitation · doi-reference
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
10.1016/s0169-409x(96)00423-1 · ExternalCitation · doi-reference
gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS
10.1021/acs.jctc.1c00645 · ExternalCitation · doi-reference
Sampling Challenges of MM/PBSA Binding Energy Calculations
10.1021/acs.jpcb.5c04908 · ExternalCitation · doi-reference
A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery. 1. A Qualitative and Quantitative Characterization of Known Drug Databases
10.1021/cc9800071 · ExternalCitation · doi-reference
Validation Studies of the Site-Directed Docking Program LibDock
10.1021/ci6004299 · ExternalCitation · doi-reference
Prediction of Drug Absorption Using Multivariate Statistics
10.1021/jm000292e · ExternalCitation · doi-reference
Simple Selection Criteria for Drug-like Chemical Matter
10.1021/jm015507e · ExternalCitation · doi-reference
Molecular Properties That Influence the Oral Bioavailability of Drug Candidates
10.1021/jm020017n · ExternalCitation · doi-reference
Network pharmacology: the next paradigm in drug discovery
10.1038/nchembio.118 · ExternalCitation · doi-reference
IMPPAT: A curated database of Indian Medicinal Plants, Phytochemistry And Therapeutics
10.1038/s41598-018-22631-z · ExternalCitation · doi-reference
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
10.1038/srep42717 · ExternalCitation · doi-reference
Canonical sampling through velocity rescaling
10.1063/1.2408420 · ExternalCitation · doi-reference
Polymorphic transitions in single crystals: A new molecular dynamics method
10.1063/1.328693 · ExternalCitation · doi-reference
Comparison of simple potential functions for simulating liquid water
10.1063/1.445869 · ExternalCitation · doi-reference
A smooth particle mesh Ewald method
10.1063/1.470117 · ExternalCitation · doi-reference
Computing topological parameters of biological networks
10.1093/bioinformatics/btm554 · ExternalCitation · doi-reference
The STRING database in 2023: protein–protein association networks and functional enrichment analyses for any sequenced genome of interest
10.1093/nar/gkac1000 · ExternalCitation · doi-reference
SwissTargetPrediction: a web server for target prediction of bioactive small molecules
10.1093/nar/gku293 · ExternalCitation · doi-reference
Cytoscape: A Software Environment for Integrated Models of Biomolecular Interaction Networks
10.1101/gr.1239303 · ExternalCitation · doi-reference
The discovery of potential acetylcholinesterase inhibitors: A combination of pharmacophore modeling, virtual screening, and molecular docking studies
10.1186/1423-0127-18-8 · ExternalCitation · doi-reference
cytoHubba: identifying hub objects and sub-networks from complex interactome
10.1186/1752-0509-8-s4-s11 · ExternalCitation · doi-reference
Integrated Network Pharmacology Approach for Drug Combination Discovery: A Multi-Cancer Case Study
10.3390/cancers14082043 · ExternalCitation · doi-reference
Natural Products/Bioactive Compounds as a Source of Anticancer Drugs
10.3390/cancers14246203 · ExternalCitation · doi-reference
Network-Based Approaches for Disease-Gene Association Prediction Using Protein-Protein Interaction Networks
10.3390/ijms23137411 · ExternalCitation · doi-reference
Chemical Constituents from Stem Bark and Roots of Clausena anisata
10.3390/molecules171113673 · ExternalCitation · doi-reference
A Review of Cytotoxic Plants of the Indian Subcontinent and a Broad-Spectrum Analysis of Their Bioactive Compounds
10.3390/molecules25081904 · ExternalCitation · doi-reference
Mechanisms, Anti-Quorum-Sensing Actions, and Clinical Trials of Medicinal Plant Bioactive Compounds against Bacteria: A Comprehensive Review
10.3390/molecules27051484 · ExternalCitation · doi-reference
Imperatorin efficiently blocks TNF-α-mediated activation of ROS/PI3K/Akt/NF-κB pathway
10.3892/or.2017.5581 · ExternalCitation · doi-reference
10.53388/tmr20220417001
10.53388/tmr20220417001 · ExternalCitation · doi-reference
Exploring Herbal Compounds as Targeted Therapies for Breast Cancer: Insights from Network Pharmacology, Molecular Docking, MD Simulation, ADME-Toxicity and DFT Profiles
10.5812/ijpr-153579 · ExternalCitation · doi-reference
