On the public citation graph
Understanding and Predicting Druggability. A High-Throughput Method for Detection of Drug Binding Sites
0 signed · 368 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known work and none has been retracted — and get a dated CiteStamped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)1097-0134(19980701)32:1<67::aid-prot8>3.0.co;2-bopenalex-snapshot
Salt bridge interactions: Stability of the ionic and neutral complexes in the gas phase, in solution, and in proteins
inferredcites →https://doi.org/10.1002/9783527610907.scardopenalex-snapshot
Methods and Principles in Medicinal Chemistry
inferredcites →https://doi.org/10.1002/anie.199625881openalex-snapshot
What Can We Learn from Molecular Recognition in Protein–Ligand Complexes for the Design of New Drugs?
inferredcites →https://doi.org/10.1002/anie.200200539openalex-snapshot
Application and Limitations of X‐ray Crystallographic Data in Structure‐Based Ligand and Drug Design
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/psc.310010507openalex-snapshot
Relationship of sidechain hydrophobicity and α‐helical propensity on the stability of the single‐stranded amphipathic α‐helix
inferredcites →https://doi.org/10.1016/0968-0004(87)90146-0openalex-snapshot
The hydrogen bond in molecular recognition
inferredcites →https://doi.org/10.1016/j.drudis.2007.11.007openalex-snapshot
Assessing drug-likeness – what are we missing?
inferredcites →https://doi.org/10.1016/j.drudis.2009.09.011openalex-snapshot
Visualizing the drug target landscape
inferredcites →https://doi.org/10.1016/j.tips.2005.01.008openalex-snapshot
Interfacial inhibition of macromolecular interactions: nature's paradigm for drug discovery
inferredcites →https://doi.org/10.1016/s0169-409x(00)00129-0openalex-snapshot
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1
inferredcites →https://doi.org/10.1016/s1359-6446(03)02902-7openalex-snapshot
Rediscovering the sweet spot in drug discovery
inferredcites →https://doi.org/10.1016/s1359-6446(05)03624-xopenalex-snapshot
Predicting protein druggability
inferredcites →https://doi.org/10.1021/bi00055a017openalex-snapshot
Functional roles of the invariant aspartic acid 55, tyrosine 306, and aspartic acid 309 in glucoamylase from Aspergillus awamori studied by mutagenesis
inferredcites →https://doi.org/10.1021/ci800324mopenalex-snapshot
Identifying and Characterizing Binding Sites and Assessing Druggability
inferredcites →https://doi.org/10.1021/ja00149a002openalex-snapshot
Novel Disaccharides Containing Sulfur in the Ring and Nitrogen in the Interglycosidic Linkage. Conformation of Methyl 5'-Thio-4-N-.alpha.-Maltoside Bound to Glucoamylase and Its Activity as a Competitive Inhibitor
inferredcites →https://doi.org/10.1021/jm030266ropenalex-snapshot
A Specific Mechanism of Nonspecific Inhibition
inferredcites →https://doi.org/10.1021/jm030267jopenalex-snapshot
Characteristic Physical Properties and Structural Fragments of Marketed Oral Drugs
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/jm0608356openalex-snapshot
Benchmarking Sets for Molecular Docking
inferredcites →https://doi.org/10.1021/jm061277yopenalex-snapshot
Diverse, High-Quality Test Set for the Validation of Protein−Ligand Docking Performance
inferredcites →https://doi.org/10.1021/jm801385dopenalex-snapshot
Binding Site Detection and Druggability Index from First Principles
inferredcites →https://doi.org/10.1038/nbt.1598openalex-snapshot
Design of phosphodiesterase 4D (PDE4D) allosteric modulators for enhancing cognition with improved safety
inferredcites →https://doi.org/10.1038/nbt1273openalex-snapshot
Structure-based maximal affinity model predicts small-molecule druggability
inferredcites →https://doi.org/10.1038/nrd1343openalex-snapshot
Small-molecule inhibitors of protein–protein interactions: progressing towards the dream
inferredcites →https://doi.org/10.1038/nsmb.1610openalex-snapshot
Localized thermodynamic coupling between hydrogen bonding and microenvironment polarity substantially stabilizes proteins
inferredcites →https://doi.org/10.1038/nsmb803openalex-snapshot
Allosteric inhibition of protein tyrosine phosphatase 1B
inferredcites →https://doi.org/10.1073/pnas.0604452103openalex-snapshot
Whence cometh the allosterome?
inferredcites →https://doi.org/10.1073/pnas.081565498openalex-snapshot
Crystallographic structures of the ligand-binding domains of the androgen receptor and its T877A mutant complexed with the natural agonist dihydrotestosterone
inferredcites →https://doi.org/10.1093/bioinformatics/bti623openalex-snapshot
ROCR: visualizing classifier performance in R
inferredcites →https://doi.org/10.1093/bioinformatics/btl655openalex-snapshot
Biskit—A software platform for structural bioinformatics
inferredcites →https://doi.org/10.1093/bioinformatics/btq008openalex-snapshot
Active site prediction using evolutionary and structural information
inferredcites →https://doi.org/10.1093/nar/gkj067openalex-snapshot
DrugBank: a comprehensive resource for in silico drug discovery and exploration
inferredcites →https://doi.org/10.1093/nar/gkm958openalex-snapshot
DrugBank: a knowledgebase for drugs, drug actions and drug targets
inferredcites →https://doi.org/10.1111/j.1745-4514.1997.tb00223.xopenalex-snapshot
GLUCOAMYLASES: MICROBIAL SOURCES, INDUSTRIAL APPLICATIONS AND MOLECULAR BIOLOGY ? A REVIEW
inferredcites →https://doi.org/10.1186/1471-2105-10-168openalex-snapshot
Fpocket: An open source platform for ligand pocket detection
inferredcites →https://doi.org/10.1186/1472-6807-10-9openalex-snapshot
Assessing the structural conservation of protein pockets to study functional and allosteric sites: implications for drug discovery
inferredcites →https://doi.org/10.1517/17460441.3.4.391openalex-snapshot
A structural biology view of target drugability
inferredcites →https://doi.org/10.2174/138955708785132783openalex-snapshot
Protein Misfolding in Conformational Disorders: Rescue of Folding Defects and Chemical Chaperoning
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/10.1002/9783527655984.ch01openalex-snapshot
Protein Structural Databases in Drug Discovery
inferred← citeshttps://doi.org/10.1002/9783527677047.ch03openalex-snapshot
“Ligandability” of Drug Targets: Assessment of Chemical Tractability via Experimental and In Silico Approaches
inferred← citeshttps://doi.org/10.1002/9783527677122.ch5openalex-snapshot
Supporting Biocatalysis Research with Structural Bioinformatics
inferred← citeshttps://doi.org/10.1002/9783527683604.ch09openalex-snapshot
Computational Methods to Support Fragment‐based Drug Discovery
inferred← citeshttps://doi.org/10.1002/9783527806539.ch6gopenalex-snapshot
Prediction, Analysis, and Comparison of Active Sites
inferred← citeshttps://doi.org/10.1002/advs.202516530openalex-snapshot
Accurate Identification of Protein Binding Sites for All Drug Modalities Using ALLSites
inferred← citeshttps://doi.org/10.1002/cbic.202000736openalex-snapshot
Discovery of an Allosteric Ligand Binding Site in SMYD3 Lysine Methyltransferase
inferred← citeshttps://doi.org/10.1002/cmdc.70516openalex-snapshot
From Undruggable to Actionable: Redefining Druggability Through Emerging Therapeutic Modalities
inferred← citeshttps://doi.org/10.1002/jcc.23219openalex-snapshot
TargetATPsite: A template‐free method for ATP‐binding sites prediction with residue evolution image sparse representation and classifier ensemble
inferred← citeshttps://doi.org/10.1002/jcc.24305openalex-snapshot
Development and validation of hydrophobic molecular fields derived from the quantum mechanical IEF/PCM‐MST solvation models in 3D‐QSAR
inferred← citeshttps://doi.org/10.1002/med.70036openalex-snapshot
Unlocking Multiscale Allosteric Mechanisms: Advanced Computational Strategies for Drug Discovery
inferred← citeshttps://doi.org/10.1002/minf.201400090openalex-snapshot
Fractal Dimensions of Macromolecular Structures
inferred← citeshttps://doi.org/10.1002/prot.24191openalex-snapshot
Simulation of the mutation F76del on the von Hippel–Lindau tumor suppressor protein: Mechanism of the disease and implications for drug development
inferred← citeshttps://doi.org/10.1002/slct.74254openalex-snapshot
Computational Intelligence Frameworks for High Throughput In Silico Mining of Antipathogenic Biomolecules for the Management of Plant Pathogens
inferred← citeshttps://doi.org/10.1002/wcms.1134openalex-snapshot
Druggability predictions: methods, limitations, and applications
inferred← citeshttps://doi.org/10.1002/wcms.1676openalex-snapshot
Ligandability and druggability assessment via machine learning
inferred← citeshttps://doi.org/10.1007/128_2011_182openalex-snapshot
Fragment-Based Approaches and Computer-Aided Drug Discovery
inferred← citeshttps://doi.org/10.1007/7355_2014_50openalex-snapshot
Iminosugars: Therapeutic Applications and Synthetic Considerations
inferred← citeshttps://doi.org/10.1007/7653_2015_45openalex-snapshot
CAVITY: Mapping the Druggable Binding Site
inferred← citeshttps://doi.org/10.1007/978-1-0716-3441-7_1openalex-snapshot
Computer-Aided Drug Discovery and Design: Recent Advances and Future Prospects
inferred← citeshttps://doi.org/10.1007/978-1-0716-4217-7_11openalex-snapshot
Identification of Small-Molecule Modulators of FOXO3 Through Virtual Screening
inferred← citeshttps://doi.org/10.1007/978-1-4939-1465-4_20openalex-snapshot
Molecular Docking to Flexible Targets
inferred← citeshttps://doi.org/10.1007/978-1-4939-2425-7_5openalex-snapshot
Structure-Based Computational Approaches for Small-Molecule Modulation of Protein-Protein Interactions
inferred← citeshttps://doi.org/10.1007/978-1-4939-2486-8_12openalex-snapshot
Protein Binding Site Analysis for Drug Discovery Using a Computational Fragment-Based Method
inferred← citeshttps://doi.org/10.1007/978-1-4939-7756-7_1openalex-snapshot
Computer-Aided Drug Design: An Overview
inferred← citeshttps://doi.org/10.1007/978-1-4939-9145-7_5openalex-snapshot
In Silico Target Druggability Assessment: From Structural to Systemic Approaches
inferred← citeshttps://doi.org/10.1007/978-1-62703-008-3_1openalex-snapshot
On Setting Up and Assessing Docking Simulations for Virtual Screening
inferred← citeshttps://doi.org/10.1007/978-1-62703-311-4_10openalex-snapshot
Structure-Based Target Druggability Assessment
inferred← citeshttps://doi.org/10.1007/978-3-030-51862-2_10openalex-snapshot
Integrating Omics Data to Prioritize Target Genes in Pathogenic Bacteria
inferred← citeshttps://doi.org/10.1007/978-3-030-95895-4_5openalex-snapshot
Structure-Based Binding Pocket Detection and Druggability Assessment
inferred← citeshttps://doi.org/10.1007/978-3-031-81728-1_31openalex-snapshot
Validation Aspects in Structure-Based Drug Design
inferred← citeshttps://doi.org/10.1007/978-94-024-1069-3_10openalex-snapshot
Function Prediction Using Patches, Pockets and Other Surface Properties
inferred← citeshttps://doi.org/10.1007/978-981-10-1503-8_3openalex-snapshot
Exploring Human Diseases and Biological Mechanisms by Protein Structure Prediction and Modeling
inferred← citeshttps://doi.org/10.1007/978-981-13-0773-7_3openalex-snapshot
Hot Spot-Based Design of Small-Molecule Inhibitors for Protein-Protein Interactions
inferred← citeshttps://doi.org/10.1007/978-981-99-1316-9_6openalex-snapshot
Virtual Screening in Lead Discovery
inferred← citeshttps://doi.org/10.1007/978-981-99-1714-3_17openalex-snapshot
Development of Novel Ligands That Modulate Innate-Like T Cells
inferred← citeshttps://doi.org/10.1007/s00018-012-1184-1openalex-snapshot
Structural basis of bacterial defense against g-type lysozyme-based innate immunity
inferred← citeshttps://doi.org/10.1007/s00894-016-2991-3openalex-snapshot
Application of the quantum mechanical IEF/PCM-MST hydrophobic descriptors to selectivity in ligand binding
inferred← citeshttps://doi.org/10.1007/s00894-020-04385-6openalex-snapshot
Druggability and drug-likeness concepts in drug design: are biomodelling and predictive tools having their say?
inferred← citeshttps://doi.org/10.1007/s10822-011-9506-1openalex-snapshot
Molecular simulation methods in drug discovery: a prospective outlook
inferred← citeshttps://doi.org/10.1007/s10822-019-00197-wopenalex-snapshot
Elucidating the druggability of the human proteome with eFindSite
inferred← citeshttps://doi.org/10.1007/s10822-019-00244-6openalex-snapshot
Coupling enhanced sampling of the apo-receptor with template-based ligand conformers selection: performance in pose prediction in the D3R Grand Challenge 4
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/10.1007/s10822-021-00403-8openalex-snapshot
Druggable hot spots in trypanothione reductase: novel insights and opportunities for drug discovery revealed by DRUGpy
inferred← citeshttps://doi.org/10.1007/s12013-016-0769-yopenalex-snapshot
Can We Rely on Computational Predictions To Correctly Identify Ligand Binding Sites on Novel Protein Drug Targets? Assessment of Binding Site Prediction Methods and a Protocol for Validation of Predicted Binding Sites
inferred← citeshttps://doi.org/10.1007/s12039-020-1750-2openalex-snapshot
Exploring the binding mode of triflamide derivatives at the active site of Topo I and Topo II enzymes: In silico analysis and precise molecular docking
inferred← citeshttps://doi.org/10.1007/s40203-023-00186-wopenalex-snapshot
In silico exploration of hypothetical proteins in Neisseria gonorrhoeae for identification of therapeutic targets
inferred← citeshttps://doi.org/10.1007/s40203-025-00516-0openalex-snapshot
Structure-based discovery of novel non-competitive IDO1 inhibitors via conformational selection
inferred← citeshttps://doi.org/10.1007/s40242-013-2327-0openalex-snapshot
Crystal engineering of multiple-component organic compound: Organic co-crystals of the functional groups of carboxyl and amino with persistent hydrogen bonding motifs
inferred← citeshttps://doi.org/10.1016/b978-0-08-101011-2.00009-xopenalex-snapshot
Computational Methods in Multitarget Drug Discovery
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12326-1openalex-snapshot
Small-Molecule Inhibitors of Protein–Protein Interactions
inferred← citeshttps://doi.org/10.1016/b978-0-12-801238-3.11531-4openalex-snapshot
Computational Drug Target Tractability Analysis
inferred← citeshttps://doi.org/10.1016/b978-0-12-817076-2.00016-0openalex-snapshot
Reverse vaccinology and drug target identification through pan-genomics
inferred← citeshttps://doi.org/10.1016/b978-0-323-95233-0.00003-0openalex-snapshot
Blending techniques and formulation strategies
inferred← citeshttps://doi.org/10.1016/bs.apcsb.2025.04.001openalex-snapshot
Molecular blueprints: Guiding drug discovery through protein structure analysis
inferred← citeshttps://doi.org/10.1016/bs.armc.2017.08.001openalex-snapshot
Kinase-Centric Computational Drug Development
inferred← citeshttps://doi.org/10.1016/j.ab.2022.114878openalex-snapshot
Improving the prediction of DNA-protein binding by integrating multi-scale dense convolutional network with fault-tolerant coding
inferred← citeshttps://doi.org/10.1016/j.abb.2015.05.011openalex-snapshot
Receptor-based virtual screening protocol for drug discovery
inferred← citeshttps://doi.org/10.1016/j.aca.2015.02.032openalex-snapshot
Large-scale identification of potential drug targets based on the topological features of human protein–protein interaction network
inferred← citeshttps://doi.org/10.1016/j.addr.2016.02.005openalex-snapshot
Computational prediction of formulation strategies for beyond-rule-of-5 compounds
inferred← citeshttps://doi.org/10.1016/j.ailsci.2022.100049openalex-snapshot
LIDeB Tools: A Latin American resource of freely available, open-source cheminformatics apps
inferred← citeshttps://doi.org/10.1016/j.antiviral.2017.06.009openalex-snapshot
Identification of influenza polymerase inhibitors targeting polymerase PB2 cap-binding domain through virtual screening
inferred← citeshttps://doi.org/10.1016/j.bioadv.2026.215078openalex-snapshot
Assembly mechanism-instructed precision nanocarriers: Esox lucius apoferritin for hydrophilic or hydrophobic drug loading and smart release
inferred← citeshttps://doi.org/10.1016/j.bmc.2019.04.010openalex-snapshot
Evidence for ligandable sites in structured RNA throughout the Protein Data Bank
inferred← citeshttps://doi.org/10.1016/j.bmcl.2014.03.095openalex-snapshot
Hot spot-based design of small-molecule inhibitors for protein–protein interactions
inferred← citeshttps://doi.org/10.1016/j.bpc.2021.106593openalex-snapshot
In silico drug discovery for a complex immunotherapeutic target - human c-Rel protein
inferred← citeshttps://doi.org/10.1016/j.bpj.2018.11.3144openalex-snapshot
Cooperative Changes in Solvent Exposure Identify Cryptic Pockets, Switches, and Allosteric Coupling
inferred← citeshttps://doi.org/10.1016/j.cag.2022.07.005openalex-snapshot
SHREC 2022: Protein–ligand binding site recognition
inferred← citeshttps://doi.org/10.1016/j.cbpa.2011.02.020openalex-snapshot
Ligand specificity, privileged substructures and protein druggability from fragment-based screening
inferred← citeshttps://doi.org/10.1016/j.cbpa.2011.05.020openalex-snapshot
Structure-based druggability assessment — identifying suitable targets for small molecule therapeutics
inferred← citeshttps://doi.org/10.1016/j.cbpa.2018.05.003openalex-snapshot
Cryptic binding sites on proteins: definition, detection, and druggability
inferred← citeshttps://doi.org/10.1016/j.chembiol.2011.12.007openalex-snapshot
Established and Emerging Trends in Computational Drug Discovery in the Structural Genomics Era
inferred← citeshttps://doi.org/10.1016/j.chembiol.2011.12.013openalex-snapshot
Structural Biology and Drug Discovery of Difficult Targets: The Limits of Ligandability
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2015.11.007openalex-snapshot
GPCR–drug interactions prediction using random forest with drug-association-matrix-based post-processing procedure
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2022.107744openalex-snapshot
Prediction of protein mononucleotide binding sites using AlphaFold2 and machine learning
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2026.109185openalex-snapshot
In silico identification and prioritization of potential drug targets in Wuchereria bancrofti: Profilin as a promising therapeutic candidate
inferred← citeshttps://doi.org/10.1016/j.crmeth.2024.100757openalex-snapshot
A cross-disease, pleiotropy-driven approach for therapeutic target prioritization and evaluation
inferred← citeshttps://doi.org/10.1016/j.crmeth.2026.101414openalex-snapshot
A protein surface-aware multimodal framework for residue-level metal-binding site recognition
inferred← citeshttps://doi.org/10.1016/j.csbj.2020.11.029openalex-snapshot
Docking-based identification of small-molecule binding sites at protein-protein interfaces
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.2024.12.017openalex-snapshot
Predicting fragment binding modes using customized Lennard-Jones potentials in short molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.drudis.2011.08.002openalex-snapshot
The role of fragment-based and computational methods in polypharmacology
inferred← citeshttps://doi.org/10.1016/j.drudis.2012.10.008openalex-snapshot
Expanding medicinal chemistry space
inferred← citeshttps://doi.org/10.1016/j.drudis.2013.07.003openalex-snapshot
Druggability of the enzymes of the non-mevalonate-pathway
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.drudis.2018.02.015openalex-snapshot
Quantitative metrics for drug–target ligandability
inferred← citeshttps://doi.org/10.1016/j.drudis.2024.104197openalex-snapshot
Which cryptic sites are feasible drug targets?
inferred← citeshttps://doi.org/10.1016/j.drudis.2026.104662openalex-snapshot
Protein exosites as drug targets: from structural topology to therapeutic modality
inferred← citeshttps://doi.org/10.1016/j.ejmech.2013.10.035openalex-snapshot
Unraveling phosphodiesterase surfaces. Identification of phosphodiesterase 7 allosteric modulation cavities
inferred← citeshttps://doi.org/10.1016/j.heliyon.2023.e16503openalex-snapshot
Flavor-protein interactions for four plant proteins with ketones and esters
inferred← citeshttps://doi.org/10.1016/j.imu.2024.101509openalex-snapshot
Phytoconstituents of Terminalia catappa linn fruits extract exhibit promising antidiabetic activities against α-amylase and α-glucosidase in vitro and in silico
inferred← citeshttps://doi.org/10.1016/j.isci.2026.115795openalex-snapshot
Predicting protein-nucleic acid interactions via protein language models with biophysical and evolutionary priors
inferred← citeshttps://doi.org/10.1016/j.jbiotec.2011.12.005openalex-snapshot
Structure-based computational analysis of protein binding sites for function and druggability prediction
inferred← citeshttps://doi.org/10.1016/j.jksus.2023.102762openalex-snapshot
Screening potential inhibitor from actinomycetes for Dihydrofolate reductase of Staphylococcus aureus – In vitro and in silico studies
inferred← citeshttps://doi.org/10.1016/j.jmb.2016.01.029openalex-snapshot
CryptoSite: Expanding the Druggable Proteome by Characterization and Prediction of Cryptic Binding Sites
inferred← citeshttps://doi.org/10.1016/j.jpha.2025.101339openalex-snapshot
Equivariant graph neural network-based accurate and ultra-fast virtual screening of small molecules targeting miRNA-protein complex
inferred← citeshttps://doi.org/10.1016/j.meegid.2021.104755openalex-snapshot
Screening Balanites aegyptiaca for inhibitors against putative drug targets in Microsporum gypseum – Subtractive proteome, docking and simulation approach
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.115419openalex-snapshot
Computer simulation to identify selective inhibitor for human phosphodiesterase10A
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.144528openalex-snapshot
Green synthesis and optimisation of silver nanoparticles using Hedychium spicatum rhizomes: Characterisation and antimicrobial
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.prmedi.2024.10.002openalex-snapshot
Unlocking precision medicine: Innovative strategies for druggable target identification and therapeutic enhancement
inferred← citeshttps://doi.org/10.1016/j.str.2019.11.007openalex-snapshot
Structure-Based Analysis of Cryptic-Site Opening
inferred← citeshttps://doi.org/10.1016/j.tube.2015.11.009openalex-snapshot
A whole genome bioinformatic approach to determine potential latent phase specific targets in Mycobacterium tuberculosis
inferred← citeshttps://doi.org/10.1016/j.xpro.2025.104161openalex-snapshot
Protocol for an automated virtual screening pipeline including library generation and docking evaluation
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/10.1017/cbo9780511977640.004openalex-snapshot
Essential CNS drug development – pre-clinical development
inferred← citeshttps://doi.org/10.1017/s0033583512000108openalex-snapshot
Biophysical and computational fragment-based approaches to targeting protein–protein interactions: applications in structure-guided drug discovery
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00877openalex-snapshot
Benchmark Sets for Binding Hot Spot Identification in Fragment-Based Ligand Discovery
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00209openalex-snapshot
Conservation of Allosteric Ligand Binding Sites in G-Protein Coupled Receptors
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00788openalex-snapshot
Intermolecular Interactions in G Protein-Coupled Receptor Allosteric Sites at the Membrane Interface from Molecular Dynamics Simulations and Quantum Chemical Calculations
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00301openalex-snapshot
Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel Hits
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00051openalex-snapshot
Pliability in the m6A-Binding Region Extends Druggability of YTH Domains
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c01810openalex-snapshot
Toward the Prediction of Binding Events in Very Flexible, Allosteric, Multidomain Proteins
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00453openalex-snapshot
Insights from Fragment Hit Binding Assays by Molecular Simulations
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00222openalex-snapshot
Synthon-Based Strategies Exploiting Molecular Similarity and Protein–Ligand Interactions for Efficient Screening of Ultra-Large Chemical Libraries
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c02753openalex-snapshot
A Hydrophobic Cluster Modulates Long-Range Allostery in the TRMT2A RNA Recognition Motif
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00623openalex-snapshot
Deciphering Cryptic Binding Sites on Proteins by Mixed-Solvent Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c00960openalex-snapshot
Thermodynamic Preference of Fe 2+ for a C-Terminal Coordination Site in Human Frataxin Revealed by Multiscale Simulations
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c01239openalex-snapshot
Unveiling the KRAS Relationship between Affinity and Dynamics: A Molecular Simulations Study
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00241openalex-snapshot
LigQ: A Webserver to Select and Prepare Ligands for Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00397openalex-snapshot
ATPbind: Accurate Protein–ATP Binding Site Prediction by Combining Sequence-Profiling and Structure-Based Comparisons
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00216openalex-snapshot
Development and Validation of Molecular Overlays Derived from Three-Dimensional Hydrophobic Similarity with PharmScreen
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00730openalex-snapshot
Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00749openalex-snapshot
DNAPred: Accurate Identification of DNA-Binding Sites from Protein Sequence by Ensembled Hyperplane-Distance-Based Support Vector Machines
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00941openalex-snapshot
Accelerating Lead Identification by High Throughput Virtual Screening: Prospective Case Studies from the Pharmaceutical Industry
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b01191openalex-snapshot
Assessing the Performance of Mixed Strategies To Combine Lipophilic Molecular Similarity and Docking in Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b01209openalex-snapshot
PlayMolecule CrypticScout: Predicting Protein Cryptic Sites Using Mixed-Solvent Molecular Simulations
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c01306openalex-snapshot
SiteFerret: Beyond Simple Pocket Identification in Proteins
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00263openalex-snapshot
Exploring Cryptic Pockets Formation in Targets of Pharmaceutical Interest with SWISH
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.2c00946openalex-snapshot
Membrane Lipids Are an Integral Part of Transmembrane Allosteric Sites in GPCRs: A Case Study of Cannabinoid CB1 Receptor Bound to a Negative Allosteric Modulator, ORG27569, and Analogs
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.2c01681openalex-snapshot
Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b00586openalex-snapshot
New Frontiers in Druggability
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b01286openalex-snapshot
How Beyond Rule of 5 Drugs and Clinical Candidates Bind to Their Targets
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c10192openalex-snapshot
Phosphorothioate Substitutions in RNA Structure Studied by Molecular Dynamics Simulations, QM/MM Calculations, and NMR Experiments
inferred← citeshttps://doi.org/10.1021/acs.jproteome.0c00864openalex-snapshot
Using Chou’s 5-Step Rule to Predict DNA-Protein Binding with Multi-scale Complementary Feature
inferred← citeshttps://doi.org/10.1021/acscentsci.1c00802openalex-snapshot
Probe Confined Dynamic Mapping for G Protein-Coupled Receptor Allosteric Site Prediction
inferred← citeshttps://doi.org/10.1021/acschembio.6b00674openalex-snapshot
Isolated Polar Amino Acid Residues Modulate Lipid Binding in the Large Hydrophobic Cavity of CD1d
inferred← citeshttps://doi.org/10.1021/acschemneuro.3c00747openalex-snapshot
Unraveling the Interplay of Extracellular Domain Conformational Changes and Parathyroid Hormone Type 1 Receptor Activation in Class B1 G Protein-Coupled Receptors: Integrating Enhanced Sampling Molecular Dynamics Simulations and Markov State Models
inferred← citeshttps://doi.org/10.1021/acsfoodscitech.6c00400openalex-snapshot
Potent IgE-Mediated Allergenic Reduction in Human Serum by Casein–Polyphenol Conjugates Makes Personalized Oral Immunotherapy Credible
inferred← citeshttps://doi.org/10.1021/acsomega.3c02607openalex-snapshot
Finding Lead Compounds for Dengue Antivirals from a Collection of Old Drugs through In Silico Target Prediction and Subsequent In Vitro Validation
inferred← citeshttps://doi.org/10.1021/acsomega.3c04007openalex-snapshot
Complementary Pocket and Network-Based Approach to Search for Spike Protein Allosteric Pocket Sites
inferred← citeshttps://doi.org/10.1021/acsomega.5c00492openalex-snapshot
Design, Synthesis, and In Vitro Evaluation of the Leishmanicidal Activity of New Aromatic Symmetrical 1,4-Disubstituted 1,2,3-Bistriazoles
inferred← citeshttps://doi.org/10.1021/acsomega.5c10598openalex-snapshot
Exploration of Agonist and Antagonist Binding Sites within the Cytosolic AHR Complex Using Molecular Modeling
inferred← citeshttps://doi.org/10.1021/acsomega.5c12723openalex-snapshot
DGSite: A Well-Calibrated Deep Learning Framework for Protein–RNA Binding Site Prediction
inferred← citeshttps://doi.org/10.1021/acssynbio.6c00340openalex-snapshot
Interpretable Protein−Nucleic Acid Binding Site Prediction via Domain-Guided Multimodal Learning
inferred← citeshttps://doi.org/10.1021/bi400166bopenalex-snapshot
A Model of Peptide Triazole Entry Inhibitor Binding to HIV-1 gp120 and the Mechanism of Bridging Sheet Disruption
inferred← citeshttps://doi.org/10.1021/ci1000289openalex-snapshot
Large-Scale Comparison of Four Binding Site Detection Algorithms
inferred← citeshttps://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
inferred← citeshttps://doi.org/10.1021/ci200266dopenalex-snapshot
DrugPred: A Structure-Based Approach To Predict Protein Druggability Developed Using an Extensive Nonredundant Data Set
inferred← citeshttps://doi.org/10.1021/ci200454vopenalex-snapshot
Combining Global and Local Measures for Structure-Based Druggability Predictions
inferred← citeshttps://doi.org/10.1021/ci200587hopenalex-snapshot
DrugLogit: Logistic Discrimination between Drugs and Nondrugs Including Disease-Specificity by Assigning Probabilities Based on Molecular Properties
inferred← citeshttps://doi.org/10.1021/ci200613bopenalex-snapshot
Development of a Rule-Based Method for the Assessment of Protein Druggability
inferred← citeshttps://doi.org/10.1021/ci300177popenalex-snapshot
Identification of Non-Macrocyclic Small Molecule Inhibitors against the NS3/4A Serine Protease of Hepatitis C Virus through in Silico Screening
inferred← citeshttps://doi.org/10.1021/ci300184xopenalex-snapshot
Comparison and Druggability Prediction of Protein–Ligand Binding Sites from Pharmacophore-Annotated Cavity Shapes
inferred← citeshttps://doi.org/10.1021/ci5006004openalex-snapshot
PockDrug: A Model for Predicting Pocket Druggability That Overcomes Pocket Estimation Uncertainties
inferred← citeshttps://doi.org/10.1021/ci500624sopenalex-snapshot
Pocketome of Human Kinases: Prioritizing the ATP Binding Sites of (Yet) Untapped Protein Kinases for Drug Discovery
inferred← citeshttps://doi.org/10.1021/ct300117jopenalex-snapshot
Druggability Assessment of Allosteric Proteins by Dynamics Simulations in the Presence of Probe Molecules
inferred← citeshttps://doi.org/10.1021/ct501072topenalex-snapshot
A Collective Variable for the Rapid Exploration of Protein Druggability
inferred← citeshttps://doi.org/10.1021/ja207494uopenalex-snapshot
Shielded Hydrogen Bonds as Structural Determinants of Binding Kinetics: Application in Drug Design
inferred← citeshttps://doi.org/10.1021/jacs.6b05425openalex-snapshot
Understanding Cryptic Pocket Formation in Protein Targets by Enhanced Sampling Simulations
inferred← citeshttps://doi.org/10.1021/jacsau.3c00151openalex-snapshot
Markov State Models Reconcile Conformational Plasticity of GTPase with Its Substrate Binding Event
inferred← citeshttps://doi.org/10.1021/jm200996gopenalex-snapshot
Exploring the Binding Sites of Glycogen Synthase Kinase 3. Identification and Characterization of Allosteric Modulation Cavities
inferred← citeshttps://doi.org/10.1021/jm300346wopenalex-snapshot
Druggability Analysis and Structural Classification of Bromodomain Acetyl-lysine Binding Sites
inferred← citeshttps://doi.org/10.1021/jm3011977openalex-snapshot
Scaling the Druggability Landscape of Human Bromodomains, a New Class of Drug Targets
inferred← citeshttps://doi.org/10.1021/jm401824wopenalex-snapshot
Synthesis and Multitarget Biological Profiling of a Novel Family of Rhein Derivatives As Disease-Modifying Anti-Alzheimer Agents
inferred← citeshttps://doi.org/10.1021/jo502661jopenalex-snapshot
Synthesis and Tau RNA Binding Evaluation of Ametantrone-Containing Ligands
inferred← citeshttps://doi.org/10.1038/nchem.1243openalex-snapshot
Quantifying the chemical beauty of drugs
inferred← citeshttps://doi.org/10.1038/nrd3503openalex-snapshot
Minimum information about a bioactive entity (MIABE)
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/s41467-024-45851-6openalex-snapshot
Quantitative live cell imaging of a tauopathy model enables the identification of a polypharmacological drug candidate that restores physiological microtubule interaction
inferred← citeshttps://doi.org/10.1038/s41588-019-0456-1openalex-snapshot
A genetics-led approach defines the drug target landscape of 30 immune-related traits
inferred← citeshttps://doi.org/10.1038/s41598-017-10012-xopenalex-snapshot
Structural and Functional View of Polypharmacology
inferred← citeshttps://doi.org/10.1038/s41598-018-28916-7openalex-snapshot
An integrative, multi-omics approach towards the prioritization of Klebsiella pneumoniae drug targets
inferred← citeshttps://doi.org/10.1038/s41598-019-46496-yopenalex-snapshot
Isoform-specific Inhibition of N-methyl-D-aspartate Receptors by Bile Salts
inferred← citeshttps://doi.org/10.1038/s41598-025-34139-4openalex-snapshot
Computational analysis of CCN1 as a druggable target predicts interactions with bioactive compounds
inferred← citeshttps://doi.org/10.1038/s42003-025-07966-4openalex-snapshot
The identification of functional regions of MEK1 using CRISPR tiling screens
inferred← citeshttps://doi.org/10.1038/s44386-026-00048-3openalex-snapshot
Assessing the ligand native-like pose using a quantum mechanical-derived hydropathic score for protein-ligand complementarity
inferred← citeshttps://doi.org/10.1038/srep18555openalex-snapshot
HIV-1 Protease Dimerization Dynamics Reveals a Transient Druggable Binding Pocket at the Interface
inferred← citeshttps://doi.org/10.1039/9781849735377-00302openalex-snapshot
Expanding the Target Space: Druggability Assessments
inferred← citeshttps://doi.org/10.1039/c3cp54164aopenalex-snapshot
Current and emerging opportunities for molecular simulations in structure-based drug design
inferred← citeshttps://doi.org/10.1039/c9md00102fopenalex-snapshot
Binding site characterization – similarity, promiscuity, and druggability
inferred← citeshttps://doi.org/10.1039/d1sc00145kopenalex-snapshot
High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling
inferred← citeshttps://doi.org/10.1039/d2cy01617fopenalex-snapshot
Rational reprogramming of the sesquiterpene synthase BcBOT2 yields new terpenes with presilphiperfolane skeleton
inferred← citeshttps://doi.org/10.1039/d2sc06272kopenalex-snapshot
Combining structural and coevolution information to unveil allosteric sites
inferred← citeshttps://doi.org/10.1039/d3cp04980aopenalex-snapshot
Evaluation of DNA–protein complex structures using the deep learning method
inferred← citeshttps://doi.org/10.1042/bsr20160180openalex-snapshot
Bioinformatics in translational drug discovery
inferred← citeshttps://doi.org/10.1073/pnas.1017142108openalex-snapshot
Identification of broad-spectrum antiviral compounds and assessment of the druggability of their target for efficacy against respiratory syncytial virus (RSV)
inferred← citeshttps://doi.org/10.1080/07391102.2013.833863openalex-snapshot
Towards strain-independent anti-influenza peptides: a SAXS- and modeling-based study
inferred← citeshttps://doi.org/10.1080/07391102.2022.2051743openalex-snapshot
Exploring species-specific inhibitors with multiple target sites on S. aureus pyruvate kinase using a computational workflow
inferred← citeshttps://doi.org/10.1080/07391102.2024.2435633openalex-snapshot
An evaluation of the precision of computational methods used in drug development initiatives
inferred← citeshttps://doi.org/10.1080/1062936x.2016.1217271openalex-snapshot
Comparison of in silico tools for binding site prediction applied for structure-based design of autolysin inhibitors
inferred← citeshttps://doi.org/10.1088/0953-8984/28/34/344007openalex-snapshot
Exploring the role of water in molecular recognition: predicting protein ligandability using a combinatorial search of surface hydration sites
inferred← citeshttps://doi.org/10.1088/1742-6596/1788/1/012021openalex-snapshot
Hydrophobic Pocket of SARS-Cov-2 Spike Glycoprotein are Potential as Binding Pocket
inferred← citeshttps://doi.org/10.1093/bib/bbab564openalex-snapshot
AlphaFold2-aware protein–DNA binding site prediction using graph transformer
inferred← citeshttps://doi.org/10.1093/bib/bbac244openalex-snapshot
TSNAPred: predicting type-specific nucleic acid binding residues via an ensemble approach
inferred← citeshttps://doi.org/10.1093/bib/bbac322openalex-snapshot
A deep learning-based method for the prediction of DNA interacting residues in a protein
showing the first 200 of 325 · page through all 325
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.