On the public citation graph
Comparison and Druggability Prediction of Protein–Ligand Binding Sites from Pharmacophore-Annotated Cavity Shapes
0 signed · 202 inferred · view as graph
Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.
Is this your work? Sign in with ORCID and put your name on the
claims that are yours.
Reference health. See whether every reference in this work resolves to a
known work and none has been retracted — and get a dated CiteStamped
badge you can embed.
What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1096-987x(19961115)17:14<1653::aid-jcc7>3.0.co;2-kopenalex-snapshot
A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape
inferredcites →https://doi.org/10.1002/minf.200900081openalex-snapshot
Structure‐Based Approaches to Target Fishing and Ligand Profiling
inferredcites →https://doi.org/10.1002/prot.20897openalex-snapshot
On the nature of cavities on protein surfaces: Application to the identification of drug‐binding sites
inferredcites →https://doi.org/10.1002/prot.21858openalex-snapshot
A simple and fuzzy method to align and compare druggable ligand‐binding sites
inferredcites →https://doi.org/10.1007/978-1-4615-0907-3openalex-snapshot
Learning to Classify Text Using Support Vector Machines
inferredcites →https://doi.org/10.1007/s10822-005-9019-xopenalex-snapshot
Molecular shape and electrostatics in the encoding of relevant chemical information
inferredcites →https://doi.org/10.1007/s10969-008-9055-6openalex-snapshot
Structural genomics is the largest contributor of novel structural leverage
inferredcites →https://doi.org/10.1016/j.drudis.2010.05.015openalex-snapshot
Druggable pockets and binding site centric chemical space: a paradigm shift in drug discovery
inferredcites →https://doi.org/10.1016/j.drudis.2011.02.002openalex-snapshot
Fragment screening to predict druggability (ligandability) and lead discovery success
inferredcites →https://doi.org/10.1016/j.jmb.2007.01.086openalex-snapshot
Shape Variation in Protein Binding Pockets and their Ligands
inferredcites →https://doi.org/10.1016/j.sbi.2009.08.002openalex-snapshot
High-throughput crystallography for structural genomics☆
inferredcites →https://doi.org/10.1016/j.sbi.2011.01.004openalex-snapshot
Structure-based systems biology for analyzing off-target binding
inferredcites →https://doi.org/10.1016/j.str.2009.03.015openalex-snapshot
PSI-2: Structural Genomics to Cover Protein Domain Family Space
inferredcites →https://doi.org/10.1016/s0969-2126(97)00260-8openalex-snapshot
CATH – a hierarchic classification of protein domain structures
inferredcites →https://doi.org/10.1021/ci100312topenalex-snapshot
Drug-like Density: A Method of Quantifying the “Bindability” of a Protein Target Based on a Very Large Set of Pockets and Drug-like Ligands from the Protein Data Bank
inferredcites →https://doi.org/10.1021/ci200266dopenalex-snapshot
DrugPred: A Structure-Based Approach To Predict Protein Druggability Developed Using an Extensive Nonredundant Data Set
inferredcites →https://doi.org/10.1021/ci200454vopenalex-snapshot
Combining Global and Local Measures for Structure-Based Druggability Predictions
inferredcites →https://doi.org/10.1021/ci600342eopenalex-snapshot
Optimizing Fragment and Scaffold Docking by Use of Molecular Interaction Fingerprints
inferredcites →https://doi.org/10.1021/ci800324mopenalex-snapshot
Identifying and Characterizing Binding Sites and Assessing Druggability
inferredcites →https://doi.org/10.1021/ci900317xopenalex-snapshot
Rapid Comparison of Protein Binding Site Surfaces with Property Encoded Shape Distributions
inferredcites →https://doi.org/10.1021/ci900349yopenalex-snapshot
Alignment-Free Ultra-High-Throughput Comparison of Druggable Protein−Ligand Binding Sites
inferredcites →https://doi.org/10.1021/j100011a016openalex-snapshot
A Gaussian Description of Molecular Shape
inferredcites →https://doi.org/10.1021/jm049092jopenalex-snapshot
Virtual Screening Workflow Development Guided by the “Receiver Operating Characteristic” Curve Approach. Application to High-Throughput Docking on Metabotropic Glutamate Receptor Subtype 4
inferredcites →https://doi.org/10.1021/jm049131ropenalex-snapshot
Druggability Indices for Protein Targets Derived from NMR-Based Screening Data
inferredcites →https://doi.org/10.1021/jm100574mopenalex-snapshot
Understanding and Predicting Druggability. A High-Throughput Method for Detection of Drug Binding Sites
inferredcites →https://doi.org/10.1021/jm200371qopenalex-snapshot
Progress in Structure Based Drug Design for G Protein-Coupled Receptors
inferredcites →https://doi.org/10.1021/jp953707uopenalex-snapshot
A Gaussian Description of Molecular Shape
inferredcites →https://doi.org/10.1038/nature10954openalex-snapshot
Crystal structure of the µ-opioid receptor bound to a morphinan antagonist
inferredcites →https://doi.org/10.1038/nature11111openalex-snapshot
Structure of the δ-opioid receptor bound to naltrindole
inferredcites →https://doi.org/10.1038/nbt1273openalex-snapshot
Structure-based maximal affinity model predicts small-molecule druggability
inferredcites →https://doi.org/10.1038/sj.bjp.0707307openalex-snapshot
Chemogenomic approaches to rational drug design
inferredcites →https://doi.org/10.1073/pnas.0900979106openalex-snapshot
Model structure of APOBEC3C reveals a binding pocket modulating ribonucleic acid interaction required for encapsidation
inferredcites →https://doi.org/10.1073/pnas.0906146106openalex-snapshot
Fast screening of protein surfaces using geometric invariant fingerprints
inferredcites →https://doi.org/10.1093/nar/gkl813openalex-snapshot
CutDB: a proteolytic event database
inferredcites →https://doi.org/10.1093/protein/11.9.739openalex-snapshot
Protein structure alignment by incremental combinatorial extension (CE) of the optimal path
inferredcites →https://doi.org/10.1093/protein/12.2.85openalex-snapshot
Twilight zone of protein sequence alignments
inferredcites →https://doi.org/10.1126/science.289.5480.739openalex-snapshot
Crystal Structure of Rhodopsin: A G Protein-Coupled Receptor
inferredcites →https://doi.org/10.1186/1471-2105-10-168openalex-snapshot
Fpocket: An open source platform for ligand pocket detection
inferredcites →https://doi.org/10.1186/1471-2105-11-47openalex-snapshot
BSSF: a fingerprint based ultrafast binding site similarity search and function analysis server
inferredcites →https://doi.org/10.1186/1471-2105-9-543openalex-snapshot
PocketMatch: A new algorithm to compare binding sites in protein structures
inferredcites →https://doi.org/10.1371/journal.pcbi.0030217openalex-snapshot
In Silico Elucidation of the Molecular Mechanism Defining the Adverse Effect of Selective Estrogen Receptor Modulators
inferredcites →https://doi.org/10.1371/journal.pcbi.1000423openalex-snapshot
Drug Discovery Using Chemical Systems Biology: Repositioning the Safe Medicine Comtan to Treat Multi-Drug and Extensively Drug Resistant Tuberculosis
inferredcites →https://doi.org/10.1371/journal.pone.0012214openalex-snapshot
Binding of Protein Kinase Inhibitors to Synapsin I Inferred from Pair-Wise Binding Site Similarity Measurements
inferredcites →https://doi.org/10.1515/bc.2010.093openalex-snapshot
Small-angle X-ray and neutron scattering as a tool for structural systems biology
inferredcites →https://doi.org/10.2174/157340908785747401openalex-snapshot
How to Measure the Similarity Between Protein Ligand-Binding Sites?
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/0471266949.bmc301openalex-snapshot
Docking, Scoring, and Virtual Screening in Drug Discovery
inferred← citeshttps://doi.org/10.1002/9781118681121.ch2openalex-snapshot
A Structural View on Druggability
inferred← citeshttps://doi.org/10.1002/9781119161110.ch23openalex-snapshot
Pharmacophorical Profiling Using Shape Analysis
inferred← citeshttps://doi.org/10.1002/9783527806539.ch6gopenalex-snapshot
Prediction, Analysis, and Comparison of Active Sites
inferred← citeshttps://doi.org/10.1002/ardp.202300661openalex-snapshot
SiteMine: Large‐scale binding site similarity searching in protein structure databases
inferred← citeshttps://doi.org/10.1002/cbic.202100563openalex-snapshot
Targeting the Central Pocket of the Pseudomonas aeruginosa Lectin LecA
inferred← citeshttps://doi.org/10.1002/cmdc.201700505openalex-snapshot
IChem: A Versatile Toolkit for Detecting, Comparing, and Predicting Protein–Ligand Interactions
inferred← citeshttps://doi.org/10.1002/jcc.26840openalex-snapshot
PharmRF : A machine‐learning scoring function to identify the best protein‐ligand complexes for structure‐based pharmacophore screening with high enrichments
inferred← citeshttps://doi.org/10.1002/minf.201300054openalex-snapshot
Towards the Next Generation of Computational Chemogenomics Tools
inferred← citeshttps://doi.org/10.1002/minf.201400090openalex-snapshot
Fractal Dimensions of Macromolecular Structures
inferred← citeshttps://doi.org/10.1002/minf.201600042openalex-snapshot
Building Compound Archives for the Future
inferred← citeshttps://doi.org/10.1002/minf.202200235openalex-snapshot
Exploring cooperative molecular contacts using a PostgreSQL database system
inferred← citeshttps://doi.org/10.1002/pro.70108openalex-snapshot
Deciphering opening mechanisms of 14‐3‐3 proteins
inferred← citeshttps://doi.org/10.1002/wcms.1134openalex-snapshot
Druggability predictions: methods, limitations, and applications
inferred← citeshttps://doi.org/10.1002/wcms.1152openalex-snapshot
Chemoinformatics applications of cluster analysis
inferred← citeshttps://doi.org/10.1002/wcms.1676openalex-snapshot
Ligandability and druggability assessment via machine learning
inferred← citeshttps://doi.org/10.1007/7355_2014_64openalex-snapshot
Three-Dimensional Structure of the Smoothened Receptor: Implications for Drug Discovery
inferred← citeshttps://doi.org/10.1007/7653_2015_46openalex-snapshot
Pharmacophore Modeling: Methods and Applications
inferred← citeshttps://doi.org/10.1007/978-1-4939-8639-2_8openalex-snapshot
Structure-Based Detection of Orthosteric and Allosteric Pockets at Protein–Protein Interfaces
inferred← citeshttps://doi.org/10.1007/978-3-031-35205-8_3openalex-snapshot
Artificial Intelligence and Discovery of Microbial Natural Products
inferred← citeshttps://doi.org/10.1007/978-3-031-43412-9_24openalex-snapshot
Co-supervised Pre-training of Pocket and Ligand
inferred← citeshttps://doi.org/10.1007/978-3-319-21233-3_4openalex-snapshot
P2RANK: Knowledge-Based Ligand Binding Site Prediction Using Aggregated Local Features
inferred← citeshttps://doi.org/10.1007/978-81-322-1780-0_5openalex-snapshot
Active Site-Directed Pose Prediction Programs for Efficient Filtering of Molecules
inferred← citeshttps://doi.org/10.1007/978-981-95-2525-6_29openalex-snapshot
Drug Targetability Identification Based on Structure and Network
inferred← citeshttps://doi.org/10.1007/s10822-021-00390-wopenalex-snapshot
CAVIAR: a method for automatic cavity detection, description and decomposition into subcavities
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12346-7openalex-snapshot
2/3D Pharmacophore Definitions and Their Application
inferred← citeshttps://doi.org/10.1016/b978-0-12-809633-8.20196-9openalex-snapshot
Binding Site Comparison – Software and Applications
inferred← citeshttps://doi.org/10.1016/b978-0-12-822312-3.00020-5openalex-snapshot
Advances in Docking-Based Drug Design for Microbial and Cancer Drug Targets
inferred← citeshttps://doi.org/10.1016/b978-0-323-91172-6.00023-6openalex-snapshot
Pharmacophore mapping and modeling approaches for drug development
inferred← citeshttps://doi.org/10.1016/b978-0-323-95502-7.00310-9openalex-snapshot
Binding Site Comparison – Software and Applications
inferred← citeshttps://doi.org/10.1016/b978-0-323-99137-7.00004-6openalex-snapshot
Pharmacophore modeling
inferred← citeshttps://doi.org/10.1016/b978-0-323-99137-7.00011-3openalex-snapshot
Alternative biological screening methods
inferred← citeshttps://doi.org/10.1016/b978-0-443-29808-0.00005-4openalex-snapshot
2/3D Pharmacophore definitions and their application
inferred← citeshttps://doi.org/10.1016/bs.armc.2017.08.001openalex-snapshot
Kinase-Centric Computational Drug Development
inferred← citeshttps://doi.org/10.1016/j.csbj.2024.03.015openalex-snapshot
Databases of ligand-binding pockets and protein-ligand interactions
inferred← citeshttps://doi.org/10.1016/j.drudis.2016.11.021openalex-snapshot
Global vision of druggability issues: applications and perspectives
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.sbi.2025.103152openalex-snapshot
Computational modeling of protein–ligand interactions: From binding site identification to pose prediction and beyond
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00155openalex-snapshot
DrugPred_RNA—A Tool for Structure-Based Druggability Predictions for RNA Binding Sites
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00799openalex-snapshot
DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural Networks
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c01623openalex-snapshot
3D-Sensitive Encoding of Pharmacophore Features
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00519openalex-snapshot
DSDP: A Blind Docking Strategy Accelerated by GPUs
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00516openalex-snapshot
PheSA: An Open-Source Tool for Pharmacophore-Enhanced Shape Alignment
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00601openalex-snapshot
Subpocket Similarity-Based Hit Identification for Challenging Targets: Application to the WDR Domain of LRRK2
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00190openalex-snapshot
IChemPIC: A Random Forest Classifier of Biological and Crystallographic Protein–Protein Interfaces
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00333openalex-snapshot
Detection of Binding Site Molecular Interaction Field Similarities
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c01576openalex-snapshot
Impact of Protein Conformational Diversity on Structure-Based Prediction of Druggability
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c01744openalex-snapshot
RAPID-Net: Accurate Pocket Identification for Binding-Site-Agnostic Docking
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c03009openalex-snapshot
SGLEPocket: A Spatial Gating and Local Feature Enhancement Network for Protein–Ligand Binding Pocket Prediction
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00769openalex-snapshot
Do Fragments and Crystallization Additives Bind Similarly to Drug-like Ligands?
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c02173openalex-snapshot
DESPOT: Direction-Enhanced Scoring POTentials for Scoring of Protein–Ligand Interactions
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00307openalex-snapshot
Identification of Protein–Ligand Binding Sites by Sequence Information and Ensemble Classifier
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00735openalex-snapshot
Exploration and Comparison of the Geometrical and Physicochemical Properties of an αC Allosteric Pocket in the Structural Kinome
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00684openalex-snapshot
All in One: Cavity Detection, Druggability Estimate, Cavity-Based Pharmacophore Perception, and Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00832openalex-snapshot
Advances and Challenges in Computational Target Prediction
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00324openalex-snapshot
High-Performance Analysis of Biomolecular Containers to Measure Small-Molecule Transport, Transbilayer Lipid Diffusion, and Protein Cavities
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00332openalex-snapshot
D3Pockets: A Method and Web Server for Systematic Analysis of Protein Pocket Dynamics
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00652openalex-snapshot
AlphaSpace 2.0: Representing Concave Biomolecular Surfaces Using β-Clusters
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b01185openalex-snapshot
Druggability Assessment in TRAPP Using Machine Learning Approaches
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00500openalex-snapshot
POVME 3.0: Software for Mapping Binding Pocket Flexibility
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.0c00422openalex-snapshot
A Computer Vision Approach to Align and Compare Protein Cavities: Application to Fragment-Based Drug Design
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.2c00931openalex-snapshot
Target-Focused Library Design by Pocket-Applied Computer Vision and Fragment Deep Generative Linking
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6b00078openalex-snapshot
Impact of Binding Site Comparisons on Medicinal Chemistry and Rational Molecular Design
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.8b00256openalex-snapshot
Structural Insights on Fragment Binding Mode Conservation
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.8b00657openalex-snapshot
Discovery of a Locally and Orally Active CXCL12 Neutraligand (LIT-927) with Anti-inflammatory Effect in a Murine Model of Allergic Airway Hypereosinophilia
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.9b01184openalex-snapshot
Exhaustive Repertoire of Druggable Cavities at Protein–Protein Interfaces of Known Three-Dimensional Structure
inferred← citeshttps://doi.org/10.1021/ci300196gopenalex-snapshot
Structural Insights into the Molecular Basis of the Ligand Promiscuity
inferred← citeshttps://doi.org/10.1021/ci300469hopenalex-snapshot
Fast Protein Binding Site Comparison via an Index-Based Screening Technology
inferred← citeshttps://doi.org/10.1021/ci300566nopenalex-snapshot
Encoding Protein–Ligand Interaction Patterns in Fingerprints and Graphs
inferred← citeshttps://doi.org/10.1021/ci400303nopenalex-snapshot
Computational Profiling of Bioactive Compounds Using a Target-Dependent Composite Workflow
inferred← citeshttps://doi.org/10.1021/ci500553aopenalex-snapshot
Extraction of Protein Binding Pockets in Close Neighborhood of Bound Ligands Makes Comparisons Simple Due to Inherent Shape Similarity
inferred← citeshttps://doi.org/10.1021/ci5006004openalex-snapshot
PockDrug: A Model for Predicting Pocket Druggability That Overcomes Pocket Estimation Uncertainties
inferred← citeshttps://doi.org/10.1038/psp.2013.66openalex-snapshot
Identifying Druggable Targets by Protein Microenvironments Matching: Application to Transcription Factors
inferred← citeshttps://doi.org/10.1038/s41597-024-03233-zopenalex-snapshot
A comprehensive dataset of protein-protein interactions and ligand binding pockets for advancing drug discovery
inferred← citeshttps://doi.org/10.1038/s41598-020-61860-zopenalex-snapshot
Improving detection of protein-ligand binding sites with 3D segmentation
inferred← citeshttps://doi.org/10.1038/s41598-024-56893-7openalex-snapshot
VirtuousPocketome: a computational tool for screening protein–ligand complexes to identify similar binding sites
inferred← citeshttps://doi.org/10.1038/srep23815openalex-snapshot
Imbalance in chemical space: How to facilitate the identification of protein-protein interaction inhibitors
inferred← citeshttps://doi.org/10.1039/c4md00216dopenalex-snapshot
Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects
inferred← citeshttps://doi.org/10.1039/c4md00328dopenalex-snapshot
Rational design of protein–protein interaction inhibitors
inferred← citeshttps://doi.org/10.1039/c7ra05889fopenalex-snapshot
Heat shock protein 90 and serine/threonine kinase B-Raf inhibitors have overlapping chemical space
inferred← citeshttps://doi.org/10.1039/c9md00102fopenalex-snapshot
Binding site characterization – similarity, promiscuity, and druggability
inferred← citeshttps://doi.org/10.1055/s-0035-1545697openalex-snapshot
Similarity between Flavonoid Biosynthetic Enzymes and Flavonoid Protein Targets Captured by Three-Dimensional Computing Approach
inferred← citeshttps://doi.org/10.1055/s-0043-121992openalex-snapshot
Structural Searching of Biosynthetic Enzymes to Predict Protein Targets of Natural Products
inferred← citeshttps://doi.org/10.1080/07391102.2015.1051115openalex-snapshot
Insights into the structure and inhibition ofGiardia intestinalisarginine deiminase: homology modeling, docking, and molecular dynamics studies
inferred← citeshttps://doi.org/10.1080/17460441.2021.1858793openalex-snapshot
The latest automated docking technologies for novel drug discovery
inferred← citeshttps://doi.org/10.1088/2632-2153/abad88openalex-snapshot
Site2Vec: a reference frame invariant algorithm for vector embedding of protein–ligand binding sites
inferred← citeshttps://doi.org/10.1093/bioinformatics/btab849openalex-snapshot
InDeep: 3D fully convolutional neural networks to assist in silico drug design on protein–protein interactions
inferred← citeshttps://doi.org/10.1093/bioinformatics/btae414openalex-snapshot
Protein interaction explorer (PIE): a comprehensive platform for navigating protein–protein interactions and ligand binding pockets
inferred← citeshttps://doi.org/10.1093/bioinformatics/btx350openalex-snapshot
DeepSite: protein-binding site predictor using 3D-convolutional neural networks
inferred← citeshttps://doi.org/10.1093/bioinformatics/bty583openalex-snapshot
LigVoxel: inpainting binding pockets using 3D-convolutional neural networks
inferred← citeshttps://doi.org/10.1093/database/bau035openalex-snapshot
TuberQ: a Mycobacterium tuberculosis protein druggability database
inferred← citeshttps://doi.org/10.1093/nar/gku1088openalex-snapshot
Recent improvements to Binding MOAD: a resource for protein–ligand binding affinities and structures
inferred← citeshttps://doi.org/10.1093/nar/gku928openalex-snapshot
sc-PDB: a 3D-database of ligandable binding sites—10 years on
inferred← citeshttps://doi.org/10.1093/nar/gkv462openalex-snapshot
PockDrug-Server: a new web server for predicting pocket druggability on holo and apo proteins
inferred← citeshttps://doi.org/10.1109/bibm55620.2022.9995656openalex-snapshot
RecurPocket: Recurrent Lmser Network with Gating Mechanism for Protein Binding Site Detection
inferred← citeshttps://doi.org/10.1109/tcbb.2023.3265640openalex-snapshot
RefinePocket: An Attention-Enhanced and Mask-Guided Deep Learning Approach for Protein Binding Site Prediction
inferred← citeshttps://doi.org/10.1109/tcbbio.2024.3521466openalex-snapshot
CATransUnetLBP: Accurate Prediction of Protein-Ligand Binding Pockets Using a Hybrid Network
inferred← citeshttps://doi.org/10.1145/3233547.3233708openalex-snapshot
Peptide-Binding Site Prediction From Protein Structure via points on the Solvent Accessible Surface
inferred← citeshttps://doi.org/10.1186/1758-2946-5-s1-p6openalex-snapshot
PREDator - a new structure-based approach for cross-reactivity predictions
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/10.1186/s13321-018-0285-8openalex-snapshot
P2Rank: machine learning based tool for rapid and accurate prediction of ligand binding sites from protein structure
inferred← citeshttps://doi.org/10.1186/s13321-021-00567-3openalex-snapshot
Unexpected similarity between HIV-1 reverse transcriptase and tumor necrosis factor binding sites revealed by computer vision
inferred← citeshttps://doi.org/10.1186/s13321-024-00821-4openalex-snapshot
Learnt representations of proteins can be used for accurate prediction of small molecule binding sites on experimentally determined and predicted protein structures
inferred← citeshttps://doi.org/10.1186/s13321-024-00871-8openalex-snapshot
LVPocket: integrated 3D global-local information to protein binding pockets prediction with transfer learning of protein structure classification
inferred← citeshttps://doi.org/10.1371/journal.pcbi.1006483openalex-snapshot
A benchmark driven guide to binding site comparison: An exhaustive evaluation using tailor-made data sets (ProSPECCTs)
inferred← citeshttps://doi.org/10.1371/journal.pcbi.1009470openalex-snapshot
Comprehensive analysis of lectin-glycan interactions reveals determinants of lectin specificity
inferred← citeshttps://doi.org/10.1371/journal.pcbi.1013298openalex-snapshot
Towards a comprehensive view of the pocketome universe—biological implications and algorithmic challenges
inferred← citeshttps://doi.org/10.1371/journal.pone.0137279openalex-snapshot
To Hit or Not to Hit, That Is the Question – Genome-wide Structure-Based Druggability Predictions for Pseudomonas aeruginosa Proteins
inferred← citeshttps://doi.org/10.2147/jrlcr.s46843openalex-snapshot
Pharmacophore modeling: advances, limitations, and current utility in drug discovery
inferred← citeshttps://doi.org/10.2174/1389203720666190417120758openalex-snapshot
Structure-based Druggability Assessment of Anti-virulence Targets from Pseudomonas aeruginosa
inferred← citeshttps://doi.org/10.26434/chemrxiv-2022-jjm0jopenalex-snapshot
Uni-Mol: A Universal 3D Molecular Representation Learning Framework
inferred← citeshttps://doi.org/10.26434/chemrxiv-2022-jjm0j-v2openalex-snapshot
Uni-Mol: A Universal 3D Molecular Representation Learning Framework
inferred← citeshttps://doi.org/10.26434/chemrxiv-2022-jjm0j-v3openalex-snapshot
Uni-Mol: A Universal 3D Molecular Representation Learning Framework
inferred← citeshttps://doi.org/10.26434/chemrxiv-2022-jjm0j-v4openalex-snapshot
Uni-Mol: A Universal 3D Molecular Representation Learning Framework
inferred← citeshttps://doi.org/10.26434/chemrxiv.12806819.v1openalex-snapshot
Automatic Cavity Identification and Decomposition into Subpockets with CAVIAR
inferred← citeshttps://doi.org/10.26434/chemrxiv.12806819.v2openalex-snapshot
Automatic Cavity Identification and Decomposition into Subpockets with CAVIAR
inferred← citeshttps://doi.org/10.26434/chemrxiv.13303187openalex-snapshot
DrugPred_RNA – Structure-Based Druggability Predictions for RNA Binding Sites
inferred← citeshttps://doi.org/10.26434/chemrxiv.13303187.v1openalex-snapshot
DrugPred_RNA – Structure-Based Druggability Predictions for RNA Binding Sites
inferred← citeshttps://doi.org/10.26434/chemrxiv.14611146openalex-snapshot
DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural Networks
inferred← citeshttps://doi.org/10.33774/chemrxiv-2021-7fkkx-v2openalex-snapshot
DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural Networks
inferred← citeshttps://doi.org/10.3389/fbinf.2022.958378openalex-snapshot
The druggable genome: Twenty years later
inferred← citeshttps://doi.org/10.3389/fchem.2018.00315openalex-snapshot
Advances in the Development of Shape Similarity Methods and Their Application in Drug Discovery
inferred← citeshttps://doi.org/10.3389/fchem.2021.607139openalex-snapshot
Systematic in silico Evaluation of Leishmania spp. Proteomes for Drug Discovery
inferred← citeshttps://doi.org/10.3389/fchem.2023.1089714openalex-snapshot
Mining the Protein Data Bank to inspire fragment library design
inferred← citeshttps://doi.org/10.3389/fphar.2022.870479openalex-snapshot
Probabilistic Pocket Druggability Prediction via One-Class Learning
inferred← citeshttps://doi.org/10.3390/ijms232012462openalex-snapshot
Estimating the Similarity between Protein Pockets
inferred← citeshttps://doi.org/10.3390/molecules24142610openalex-snapshot
Local Interaction Density (LID), a Fast and Efficient Tool to Prioritize Docking Poses
inferred← citeshttps://doi.org/10.3390/pathogens10091172openalex-snapshot
Challenges in Drug Discovery for Intracellular Bacteria
inferred← citeshttps://doi.org/10.4155/fmc-2016-0077openalex-snapshot
Comparing Atom-Based with Residue-Based Descriptors in Predicting Binding Site Similarity: Do Backbone Atoms Matter?
inferred← citeshttps://doi.org/10.4155/fmc.14.3openalex-snapshot
Exploiting Structural Information for Drug-Target Assessment
inferred← citeshttps://doi.org/10.52711/0974-360x.2023.00246openalex-snapshot
An Overview on Pharmacophore: Their significance and importance for the activity of Drug Design
inferred← citeshttps://doi.org/10.5772/intechopen.72898openalex-snapshot
Has Molecular Docking Ever Brought us a Medicine?
inferred← citeshttps://doi.org/10.5772/intechopen.82374openalex-snapshot
Computational Deorphaning of Mycobacterium tuberculosis Targets
inferred← citeshttps://doi.org/10.6084/m9.figshare.17073495openalex-snapshot
Additional file 1 of Unexpected similarity between HIV-1 reverse transcriptase and tumor necrosis factor binding sites revealed by computer vision
inferred← citeshttps://doi.org/10.6084/m9.figshare.26693644openalex-snapshot
Additional file 1 of Learnt representations of proteins can be used for accurate prediction of small molecule binding sites on experimentally determined and predicted protein structures
inferred← citeshttps://doi.org/10.6084/m9.figshare.26745503openalex-snapshot
Additional file 1 of LVPocket: integrated 3D global-local information to protein binding pockets prediction with transfer learning of protein structure classification
inferred← citeshttps://doi.org/10.6084/m9.figshare.26745506openalex-snapshot
Additional file 2 of LVPocket: integrated 3D global-local information to protein binding pockets prediction with transfer learning of protein structure classification
inferred← citeshttps://doi.org/10.6084/m9.figshare.26745509openalex-snapshot
Additional file 3 of LVPocket: integrated 3D global-local information to protein binding pockets prediction with transfer learning of protein structure classification
inferred← citeshttps://doi.org/10.6084/m9.figshare.26745512openalex-snapshot
Additional file 4 of LVPocket: integrated 3D global-local information to protein binding pockets prediction with transfer learning of protein structure classification
inferred← citeshttps://doi.org/10.6084/m9.figshare.26745518openalex-snapshot
Additional file 5 of LVPocket: integrated 3D global-local information to protein binding pockets prediction with transfer learning of protein structure classification
inferred← citeshttps://doi.org/10.6084/m9.figshare.26745521openalex-snapshot
Additional file 6 of LVPocket: integrated 3D global-local information to protein binding pockets prediction with transfer learning of protein structure classification
inferred← citeshttps://doi.org/10.6084/m9.figshare.26745527openalex-snapshot
Additional file 7 of LVPocket: integrated 3D global-local information to protein binding pockets prediction with transfer learning of protein structure classification
inferred← citeshttps://doi.org/10.6084/m9.figshare.26745533openalex-snapshot
Additional file 8 of LVPocket: integrated 3D global-local information to protein binding pockets prediction with transfer learning of protein structure classification
inferred← citeshttps://doi.org/10.64898/2026.02.25.707901openalex-snapshot
A pocket-centric framework for selective targeting of amyloid fibril polymorphs
inferred← citeshttps://doi.org/10.64898/2026.02.27.708634openalex-snapshot
GTA-5: A Unified Graph Transformer Framework for Ligands and Protein Binding Sites — Part I: Constructing the PDB Pocket and Ligand Space
inferred← citeshttps://doi.org/10.64898/2026.07.02.736203openalex-snapshot
Integrated Framework for Probing Multimodal Protein Foundation Models with Structure-Functional Interpretability Analysis in Detection of Allosteric Binding Sites
inferred← citeshttps://doi.org/10.70675/2b288725z2446z48c5z833ezf53915cd324bopenalex-snapshot
Développement d’outils statistiques d’évaluation de méthodes de criblage virtuel : courbes de prédictivité & Screening Explorer
inferred← citeshttps://doi.org/10.70675/a5e2d86fz9977z404bzb480z3ad03b663b7bopenalex-snapshot
Modélisation du récepteur aux chimiokines C-C de type 5 : caractérisation des états conformationnels et conception rationnelle de modulateurs de la dimérisation
inferred← citeshttps://doi.org/10.70675/bb1c96c3zc9c7z436czb5daz11df54302370openalex-snapshot
Characterization of natural product biological imprints for computer-aided drug design applications
inferred← citeshttps://doi.org/10.70675/c9cacc57zdf38z489bzacf8z0d5ecf73c80copenalex-snapshot
Development of new virtual screening methods and novel unbiased benchmarking data sets
inferred← citeshttps://doi.org/10.70675/d1f89681zeb47z4768z909bz51a1bbd70d36openalex-snapshot
Étude par modélisation moléculaire de la reconnaissance du corécepteur CCR5 du VIH-1 par la glycoprotéine virale gp120
inferred← citeshttps://doi.org/10.70675/ff9e5fd3za154z4b07zb082z0544574f7124openalex-snapshot
Rational design of bioactive molecules for antibiotic purposes
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.