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Structural Interaction Fingerprint (SIFt): A Novel Method for Analyzing Three-Dimensional Protein−Ligand Binding Interactions
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Three protein kinase structures define a common motif
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Structural basis of inhibitor selectivity in MAP kinases
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Structure-based virtual screening: an overview
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Dynamics of cAMP-Dependent Protein Kinase
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Improved Scoring of Ligand−Protein Interactions Using OWFEG Free Energy Grids
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Protein-Based Virtual Screening of Chemical Databases. 1. Evaluation of Different Docking/Scoring Combinations
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A General and Fast Scoring Function for Protein−Ligand Interactions: A Simplified Potential Approach
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Consensus Scoring: A Method for Obtaining Improved Hit Rates from Docking Databases of Three-Dimensional Structures into Proteins
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Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes
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High-throughput crystallography for lead discovery in drug design
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The CCP4 suite: programs for protein crystallography
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Targeting quorum sensing in Pseudomonas aeruginosa with high-affinity inhibitors: A high-throughput screening and in-silico analysis
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DeLA-DrugSelf: Empowering multi-objective de novo design through SELFIES molecular representation
inferred← citeshttps://doi.org/10.1016/j.comptc.2015.02.016openalex-snapshot
Novel type of virtual ligand screening on the basis of quantum-chemical calculations for protein–ligand complexes and extended clustering techniques
inferred← citeshttps://doi.org/10.1016/j.comptc.2018.04.001openalex-snapshot
Application of singular value decomposition to the inter-fragment interaction energy analysis for ligand screening
inferred← citeshttps://doi.org/10.1016/j.comtox.2024.100319openalex-snapshot
Cross-species molecular docking method to support predictions of species susceptibility to chemical effects
inferred← citeshttps://doi.org/10.1016/j.comtox.2025.100386openalex-snapshot
A novel deep learning framework for predicting protein-ligand interaction fingerprints from sequence data: integrating graph inductive bias transformer with Kolmogorov-Arnold networks
inferred← citeshttps://doi.org/10.1016/j.coph.2016.07.007openalex-snapshot
Molecular interaction fingerprint approaches for GPCR drug discovery
inferred← citeshttps://doi.org/10.1016/j.cplett.2007.09.011openalex-snapshot
Determination of the modified ‘affinity index’ of small ligands and macromolecular receptors from NMR spin-lattice relaxation data
inferred← citeshttps://doi.org/10.1016/j.csbj.2014.05.004openalex-snapshot
Simple Ligand–Receptor Interaction Descriptor (SILIRID) for alignment-free binding site comparison
inferred← citeshttps://doi.org/10.1016/j.csbj.2020.04.004openalex-snapshot
Drug repositioning or target repositioning: A structural perspective of drug-target-indication relationship for available repurposed drugs
inferred← citeshttps://doi.org/10.1016/j.csbj.2021.03.004openalex-snapshot
A review on compound-protein interaction prediction methods: Data, format, representation and model
inferred← citeshttps://doi.org/10.1016/j.csbj.2021.08.023openalex-snapshot
Docking-generated multiple ligand poses for bootstrapping bioactivity classifying Machine Learning: Repurposing covalent inhibitors for COVID-19-related TMPRSS2 as case study
inferred← citeshttps://doi.org/10.1016/j.csbj.2021.11.018openalex-snapshot
Structure-based protein–ligand interaction fingerprints for binding affinity prediction
inferred← citeshttps://doi.org/10.1016/j.csbj.2023.03.005openalex-snapshot
Structure modelling of odorant receptor from Aedes aegypti and identification of potential repellent molecules
inferred← citeshttps://doi.org/10.1016/j.csbj.2024.11.050openalex-snapshot
MM-DRPNet: A multimodal dynamic radial partitioning network for enhanced protein–ligand binding affinity prediction
inferred← citeshttps://doi.org/10.1016/j.ddtec.2004.11.011openalex-snapshot
Optimization algorithms and natural computing in drug discovery
inferred← citeshttps://doi.org/10.1016/j.ddtec.2006.12.008openalex-snapshot
In silico target fishing: Predicting biological targets from chemical structure
inferred← citeshttps://doi.org/10.1016/j.ddtec.2020.08.004openalex-snapshot
Efficient molecular encoders for virtual screening
inferred← citeshttps://doi.org/10.1016/j.drudis.2006.08.013openalex-snapshot
Chemogenomics: structuring the drug discovery process to gene families
inferred← citeshttps://doi.org/10.1016/j.drudis.2007.12.002openalex-snapshot
Towards improving compound selection in structure-based virtual screening
inferred← citeshttps://doi.org/10.1016/j.drudis.2021.09.007openalex-snapshot
Machine-learning methods for ligand–protein molecular docking
inferred← citeshttps://doi.org/10.1016/j.drudis.2022.02.023openalex-snapshot
Compound–protein interaction prediction by deep learning: Databases, descriptors and models
inferred← citeshttps://doi.org/10.1016/j.drudis.2022.07.004openalex-snapshot
Harnessing systematic protein–ligand interaction fingerprints for drug discovery
inferred← citeshttps://doi.org/10.1016/j.drudis.2022.103356openalex-snapshot
Concepts and applications of chemical fingerprint for hit and lead screening
inferred← citeshttps://doi.org/10.1016/j.ejmcr.2024.100133openalex-snapshot
Experimental and computational models to understand protein-ligand, metal-ligand and metal-DNA interactions pertinent to targeted cancer and other therapies
inferred← citeshttps://doi.org/10.1016/j.ejmech.2012.07.043openalex-snapshot
The multiobjective based design, synthesis and evaluation of the arylsulfonamide/amide derivatives of aryloxyethyl- and arylthioethyl- piperidines and pyrrolidines as a novel class of potent 5-HT7 receptor antagonists
inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.08.023openalex-snapshot
Structure–activity relationships and molecular modeling studies of novel arylpiperazinylalkyl 2-benzoxazolones and 2-benzothiazolones as 5-HT7 and 5-HT1A receptor ligands
inferred← citeshttps://doi.org/10.1016/j.ejmech.2016.02.024openalex-snapshot
Rational design in search for 5-phenylhydantoin selective 5-HT7R antagonists. Molecular modeling, synthesis and biological evaluation
inferred← citeshttps://doi.org/10.1016/j.ejmech.2018.04.010openalex-snapshot
Structural insights into serotonin receptor ligands polypharmacology
inferred← citeshttps://doi.org/10.1016/j.ejmech.2020.112713openalex-snapshot
Structure-activity relationship studies and bioactivity evaluation of 1,2,3-triazole containing analogues as a selective sphingosine kinase-2 inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2026.118872openalex-snapshot
Deciphering covalent kinase inhibitor binding landscape through structural kinome profiling
inferred← citeshttps://doi.org/10.1016/j.fbio.2024.105153openalex-snapshot
Utilizing Cinnamomum verum (a culinary spice), as a functional food ingredient ameliorating hypercholesterolemia: In-vivo, in-vitro, and in-silico multi-model analysis
inferred← citeshttps://doi.org/10.1016/j.febslet.2011.10.027openalex-snapshot
The structure of active opsin as a basis for identification of GPCR agonists by dynamic homology modelling and virtual screening assays
inferred← citeshttps://doi.org/10.1016/j.febslet.2014.02.045openalex-snapshot
Crystal structure analysis of EstA from Arthrobacter sp. Rue61a – an insight into catalytic promiscuity
inferred← citeshttps://doi.org/10.1016/j.foodchem.2021.131393openalex-snapshot
Taste and chirality: l-glucose sweetness is mediated by TAS1R2/TAS2R3 receptor
inferred← citeshttps://doi.org/10.1016/j.isci.2022.105735openalex-snapshot
Optimal high-throughput virtual screening pipeline for efficient selection of redox-active organic materials
inferred← citeshttps://doi.org/10.1016/j.jmb.2014.01.010openalex-snapshot
In Silico Derived Small Molecules Bind the Filovirus VP35 Protein and Inhibit Its Polymerase Cofactor Activity
inferred← citeshttps://doi.org/10.1016/j.jmb.2016.12.004openalex-snapshot
Arpeggio: A Web Server for Calculating and Visualising Interatomic Interactions in Protein Structures
inferred← citeshttps://doi.org/10.1016/j.jmgm.2005.08.003openalex-snapshot
Computational tools for the analysis and visualization of multiple protein–ligand complexes
inferred← citeshttps://doi.org/10.1016/j.jmgm.2005.09.013openalex-snapshot
Classification and comparison of ligand-binding sites derived from grid-mapped knowledge-based potentials
inferred← citeshttps://doi.org/10.1016/j.jmgm.2007.02.005openalex-snapshot
Flexible 3D pharmacophores as descriptors of dynamic biological space
inferred← citeshttps://doi.org/10.1016/j.jmgm.2008.08.005openalex-snapshot
Virtual screening against Mycobacterium tuberculosis dihydrofolate reductase: Suggested workflow for compound prioritization using structure interaction fingerprints
inferred← citeshttps://doi.org/10.1016/j.jmgm.2011.09.006openalex-snapshot
Binding of GSH conjugates to π-GST: A cross-docking approach
inferred← citeshttps://doi.org/10.1016/j.jmgm.2011.12.009openalex-snapshot
Virtual screening filters for the design of type II p38 MAP kinase inhibitors: A fragment based library generation approach
inferred← citeshttps://doi.org/10.1016/j.jmgm.2017.10.021openalex-snapshot
FLIP: An assisting software in structure based drug design using fingerprint of protein-ligand interaction profiles
inferred← citeshttps://doi.org/10.1016/j.jmgm.2017.12.002openalex-snapshot
PLHINT: A knowledge-driven computational approach based on the intermolecular H bond interactions at the protein-ligand interface from docking solutions
inferred← citeshttps://doi.org/10.1016/j.jmgm.2025.109053openalex-snapshot
Structure based prediction of selective MraY inhibitors
inferred← citeshttps://doi.org/10.1016/j.jmgm.2025.109272openalex-snapshot
Computational modeling of ubiquitin specific protease 7 (USP7) complexes with N-benzylpiperidinol derivatives incorporating binding site flexibility
inferred← citeshttps://doi.org/10.1016/j.medidd.2024.100176openalex-snapshot
Revealing key structural features for developing new agonists targeting δ opioid receptor: Combined machine learning and molecular modeling perspective
inferred← citeshttps://doi.org/10.1016/j.mencom.2022.11.009openalex-snapshot
Reducing false-positive rates in virtual screening via cancellation of systematic errors in the scoring function
inferred← citeshttps://doi.org/10.1016/j.molliq.2018.02.001openalex-snapshot
Rational design of imidazolium based salts as anthelmintic agents
inferred← citeshttps://doi.org/10.1016/j.molliq.2018.07.029openalex-snapshot
Deciphering the anthelmintic activity of benzimidazolium salts by experimental and in-silico studies
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.117115openalex-snapshot
A molecular dynamics simulations study of the ionic liquid effect on the β-glucosidase active site interactions with a flavonoid glycoside
inferred← citeshttps://doi.org/10.1016/j.neuropharm.2010.08.021openalex-snapshot
The binding sites for benztropines and dopamine in the dopamine transporter overlap
inferred← citeshttps://doi.org/10.1016/j.pbiomolbio.2014.05.006openalex-snapshot
Polypharmacology rescored: Protein–ligand interaction profiles for remote binding site similarity assessment
inferred← citeshttps://doi.org/10.1016/j.pharmthera.2017.02.034openalex-snapshot
The impact of in silico screening in the discovery of novel and safer drug candidates
inferred← citeshttps://doi.org/10.1016/j.semcancer.2019.12.011openalex-snapshot
Machine and deep learning approaches for cancer drug repurposing
inferred← citeshttps://doi.org/10.1016/j.semcancer.2020.01.010openalex-snapshot
Structure-based drug repositioning: Potential and limits
inferred← citeshttps://doi.org/10.1016/j.tips.2015.08.006openalex-snapshot
Advances in Computational Techniques to Study GPCR–Ligand Recognition
inferred← citeshttps://doi.org/10.1016/j.tox.2025.154362openalex-snapshot
Interaction-profile cheminformatic read-across identifies the UV filter benzophenone-4 as a PPARγ agonist and potential obesogen
inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.08.001openalex-snapshot
Virtual screening: An in silico tool for interlacing the chemical universe with the proteome
inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.08.005openalex-snapshot
Molecular fingerprint similarity search in virtual screening
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