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Use of Amino Acid Composition to Predict Ligand-Binding Sites

https://doi.org/10.1021/ci6002202
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Use of amino acid composition to predict epitope residues of individual antibodies
inferred← citeshttps://doi.org/10.1109/cibcb49929.2021.9562931openalex-snapshot
Quantitative Estimate of Protein-Protein Interaction Targeting Drug-likeness
inferred← citeshttps://doi.org/10.1111/cas.14369openalex-snapshot
Antitumor activity of a novel oral signal transducer and activator of transcription 3 inhibitor YHO‐1701
inferred← citeshttps://doi.org/10.1111/cbdd.13867openalex-snapshot
Identification of novel P2X7R antagonists by using structure‐based virtual screening and cell‐based assays
inferred← citeshttps://doi.org/10.1126/scitranslmed.adc9249openalex-snapshot
Cytoplasmic isoleucyl tRNA synthetase as an attractive multistage antimalarial drug target
inferred← citeshttps://doi.org/10.1134/s0026893319020092openalex-snapshot
Epigenetic Mechanisms of Peptide-Driven Regulation and Neuroprotective Protein FKBP1b
inferred← citeshttps://doi.org/10.1134/s0026898419020095openalex-snapshot
Эпигенетические механизмы пептидной регуляции и нейропротекторный белок FKBP1b
inferred← citeshttps://doi.org/10.1142/9781848162648_0019openalex-snapshot
IMPROVING HOMOLOGY MODELS FOR PROTEIN-LIGAND BINDING SITES
inferred← citeshttps://doi.org/10.1142/s0219720025500222openalex-snapshot
Designing of sorafenib analogs to target c-Raf for the management of hepatocellular carcinoma: Molecular dynamics and mmPBSA analysis
inferred← citeshttps://doi.org/10.1177/11786469221138456openalex-snapshot
Identification and Characterization of a Novel Dual Inhibitor of Indoleamine 2,3-dioxygenase 1 and Tryptophan 2,3-dioxygenase
inferred← citeshttps://doi.org/10.1186/1471-2105-14-s4-s4openalex-snapshot
Protein-ligand binding region prediction (PLB-SAVE) based on geometric features and CUDA acceleration
inferred← citeshttps://doi.org/10.1186/s12859-015-0518-zopenalex-snapshot
Identification of binding sites and favorable ligand binding moieties by virtual screening and self-organizing map analysis
inferred← citeshttps://doi.org/10.1186/s13321-015-0059-5openalex-snapshot
Improving protein-ligand binding site prediction accuracy by classification of inner pocket points using local features
inferred← citeshttps://doi.org/10.1248/bpb.31.1552openalex-snapshot
Determination of Ligand-Binding Sites on Proteins Using Long-Range Hydrophobic Potential
inferred← citeshttps://doi.org/10.1273/cbij.12.25openalex-snapshot
Optimal Lipophilicity of Sulfonium p-Toluenesulfonate as Anti-allergic Drug
inferred← citeshttps://doi.org/10.1273/cbij.17.38openalex-snapshot
Prediction of the site of CYP3A4 metabolism of tolterodine by molecular dynamics simulation from multiple initial structures of the CYP3A4-tolterodine complex
inferred← citeshttps://doi.org/10.1371/journal.pcbi.1003321openalex-snapshot
Exploring the Composition of Protein-Ligand Binding Sites on a Large Scale
inferred← citeshttps://doi.org/10.1371/journal.pone.0010109openalex-snapshot
Binding-Site Assessment by Virtual Fragment Screening
inferred← citeshttps://doi.org/10.1371/journal.pone.0216132openalex-snapshot
Identification of a potential allosteric site of Golgi α-mannosidase II using computer-aided drug design
inferred← citeshttps://doi.org/10.1371/journal.pone.0270955openalex-snapshot
In silico investigation of Alsin RLD conformational dynamics and phosphoinositides binding mechanism
inferred← citeshttps://doi.org/10.1380/ejssnt.2008.241openalex-snapshot
Development of Software Program Predicting the Binding Site and the Binding Mode of Ligands Against a Target Protein
inferred← citeshttps://doi.org/10.17135/jdhs.2024.24.2.84openalex-snapshot
Oral Pathogens and Their Antibiotics from Marine Organisms: A Systematic Review of New Drugs for Novel Drug Targets
inferred← citeshttps://doi.org/10.18745/th.17117openalex-snapshot
Design, Synthesis and Biological Evaluation of Potential Inhibitors of S100P, a Protein implicated in Pancreatic Cancer
inferred← citeshttps://doi.org/10.20944/preprints202004.0079.v1openalex-snapshot
Identification of Compounds from Nigella Sativa as New Potential Inhibitors of 2019 Novel Coronasvirus (Covid-19): Molecular Docking Study
inferred← citeshttps://doi.org/10.2147/aabc.s235542openalex-snapshot
Current Challenges and Opportunities in Designing Protein–Protein Interaction Targeted Drugs
inferred← citeshttps://doi.org/10.2174/0115701638261541230922095853openalex-snapshot
Modeling the Antiviral Activity of Ginkgo biloba Polyphenols against Variola: In Silico Exploration of Inhibitory Candidates for VarTMPK and HssTMPK Enzymes
inferred← citeshttps://doi.org/10.2174/0115701638282497240124102345openalex-snapshot
Exploring the Therapeutic Potential of Ginkgo biloba Polyphenols in Targeting Biomarkers of Colorectal Cancer: An In-silico Evaluation
inferred← citeshttps://doi.org/10.2174/1573408019666230202092954openalex-snapshot
Investigation of the Potential Antidiabetic Effect of Zygophyllum Sp. by Studying the Interaction of its Chemical Compounds with Alpha-Amylase and DPP-4 Enzymes using a Molecular Docking Approach
inferred← citeshttps://doi.org/10.2478/cipms-2024-0039openalex-snapshot
Exploring the antihypertensive potential of natural compounds from Zygophyllum sp plant: An in-silico investigation of ACE inhibition
inferred← citeshttps://doi.org/10.26434/chemrxiv.12055716openalex-snapshot
Identification of Compounds from Nigella Sativa as New Potential Inhibitors of 2019 Novel Coronasvirus (Covid-19): Molecular Docking Study.
inferred← citeshttps://doi.org/10.26434/chemrxiv.12055716.v1openalex-snapshot
Identification of Compounds from Nigella Sativa as New Potential Inhibitors of 2019 Novel Coronasvirus (Covid-19): Molecular Docking Study.
inferred← citeshttps://doi.org/10.26434/chemrxiv.14489769openalex-snapshot
Quantitative Estimate of Protein-Protein Interaction Targeting Drug-likeness
inferred← citeshttps://doi.org/10.26434/chemrxiv.14489769.v1openalex-snapshot
Quantitative Estimate of Protein-Protein Interaction Targeting Drug-likeness
inferred← citeshttps://doi.org/10.29356/jmcs.v66i4.1805openalex-snapshot
Potential Compounds Interacting in a Specific Potential Site in SARS-CoV-2 Variants, Selected by Molecular Docking
inferred← citeshttps://doi.org/10.33263/briac124.47804846openalex-snapshot
Improving the Inhibition of TMPRSS2 by Molecular Docking, to Decrease the Process Infection of SARS-CoV-2
inferred← citeshttps://doi.org/10.33263/briac124.52345265openalex-snapshot
Avoiding the Interaction between S-protein of SARS-CoV-2 and ACE2, to Develop an Adjuvant Antiviral by Molecular Docking
inferred← citeshttps://doi.org/10.33263/briac124.56725697openalex-snapshot
Triosephosphate Isomerase from Mycobacterium tuberculosis as Potential Target to Develop a New Anti-TB Drug
inferred← citeshttps://doi.org/10.33263/lianbs134.190openalex-snapshot
Interactions of ED Compound with some Spike Protein Variants of SARS-CoV-2
inferred← citeshttps://doi.org/10.33774/chemrxiv-2021-psqq4-v2openalex-snapshot
Quantitative estimate of protein-protein interaction targeting drug-likeness
inferred← citeshttps://doi.org/10.3389/fbinf.2025.1627836openalex-snapshot
IDRdecoder: a machine learning approach for rational drug discovery toward intrinsically disordered regions
inferred← citeshttps://doi.org/10.3389/fphar.2018.00954openalex-snapshot
Prediction of Antitubercular Peptides From Sequence Information Using Ensemble Classifier and Hybrid Features
inferred← citeshttps://doi.org/10.3390/antibiotics11020178openalex-snapshot
Repurposing α-Adrenoreceptor Blockers as Promising Anti-Virulence Agents in Gram-Negative Bacteria
inferred← citeshttps://doi.org/10.3390/biom10020266openalex-snapshot
Structure-Based Virtual Screening of Pseudomonas aeruginosa LpxA Inhibitors using Pharmacophore-Based Approach
inferred← citeshttps://doi.org/10.3390/biom11101417openalex-snapshot
NBD2 Is Required for the Rescue of Mutant F508del CFTR by a Thiazole-Based Molecule: A Class II Corrector for the Multi-Drug Therapy of Cystic Fibrosis
inferred← citeshttps://doi.org/10.3390/biomedicines9091208openalex-snapshot
Computational Study of Potential Galectin-3 Inhibitors in the Treatment of COVID-19
inferred← citeshttps://doi.org/10.3390/cells11244069openalex-snapshot
eIF4A/PDCD4 Pathway, a Factor for Doxorubicin Chemoresistance in a Triple-Negative Breast Cancer Cell Model
inferred← citeshttps://doi.org/10.3390/ijms20010120openalex-snapshot
Therapeutic Inhibition of Myc in Cancer. Structural Bases and Computer-Aided Drug Discovery Approaches
inferred← citeshttps://doi.org/10.3390/ijms20102499openalex-snapshot
Fragment-Based Ligand-Protein Contact Statistics: Application to Docking Simulations
inferred← citeshttps://doi.org/10.3390/ijms21218084openalex-snapshot
Molecular Docking and QSAR Studies as Computational Tools Exploring the Rescue Ability of F508del CFTR Correctors
inferred← citeshttps://doi.org/10.3390/ijms22115510openalex-snapshot
DeepDISE: DNA Binding Site Prediction Using a Deep Learning Method
inferred← citeshttps://doi.org/10.3390/ijms222010925openalex-snapshot
Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions
inferred← citeshttps://doi.org/10.3390/ijms232012149openalex-snapshot
Discovery of Novel HIV Protease Inhibitors Using Modern Computational Techniques
inferred← citeshttps://doi.org/10.3390/ijms241411449openalex-snapshot
Computational Prediction of the Interaction of Ivermectin with Fibrinogen
inferred← citeshttps://doi.org/10.3390/ijms25010475openalex-snapshot
In Vivo and In Silico Studies of the Hepatoprotective Activity of Tert-Butylhydroquinone
inferred← citeshttps://doi.org/10.3390/molecules25030609openalex-snapshot
AEDG Peptide (Epitalon) Stimulates Gene Expression and Protein Synthesis during Neurogenesis: Possible Epigenetic Mechanism
inferred← citeshttps://doi.org/10.3390/molecules27030756openalex-snapshot
Investigation of the Anticancer Effect of α-Aminophosphonates and Arylidine Derivatives of 3-Acetyl-1-aminoquinolin-2(1H)-one on the DMBA Model of Breast Cancer in Albino Rats with In Silico Prediction of Their Thymidylate Synthase Inhibitory Effect
inferred← citeshttps://doi.org/10.3390/ph15020205openalex-snapshot
Magnolol and Luteolin Inhibition of α-Glucosidase Activity: Kinetics and Type of Interaction Detected by In Vitro and In Silico Studies
inferred← citeshttps://doi.org/10.3390/pharmaceutics13030307openalex-snapshot
Repurposing of Sitagliptin- Melittin Optimized Nanoformula against SARS-CoV-2; Antiviral Screening and Molecular Docking Studies
inferred← citeshttps://doi.org/10.3390/pharmaceutics16091179openalex-snapshot
Auraptene Boosts the Efficacy of the Tamoxifen Metabolites Endoxifen and 4-OH-Tamoxifen in a Chemoresistant ER+ Breast Cancer Model
inferred← citeshttps://doi.org/10.46793/chemn3.1.155iopenalex-snapshot
Molecular dynamics simulations of ASC09, ritonavir, lopinavir and darunavir with the COVID-19 protease
inferred← citeshttps://doi.org/10.52547/rbmb.11.4.684openalex-snapshot
Potential Inhibitors of The OTUB1 Catalytic Site to Develop an Anti-Cancer Drug Using In-Silico Approaches
inferred← citeshttps://doi.org/10.5633/amm.2021.0106openalex-snapshot
XANTHINE OXIDASE INHIBITORY PROPERTIES OF 1,2,3,4-TETRAHYDROISOQUINOLINE DERIVATIVES
inferred← citeshttps://doi.org/10.7287/peerj.preprints.27314v2openalex-snapshot
Identification of protein pockets and cavities by Euclidean Distance Transform
inferred← citeshttps://doi.org/10.7554/elife.14740openalex-snapshot
Small-molecule inhibitors identify the RAD52-ssDNA interaction as critical for recovery from replication stress and for survival of BRCA2 deficient cells
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