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Identifying and Characterizing Binding Sites and Assessing Druggability
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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(19990715)20:9<983::aid-jcc9>3.0.co;2-ropenalex-snapshot
Simple method for locating possible ligand binding sites on protein surfaces
inferredcites →https://doi.org/10.1002/pro.5560060302openalex-snapshot
Automatic identification and representation of protein binding sites for molecular docking
inferredcites →https://doi.org/10.1002/pro.5560070905openalex-snapshot
Anatomy of protein pockets and cavities: Measurement of binding site geometry and implications for ligand design
inferredcites →https://doi.org/10.1002/prot.20897openalex-snapshot
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inferredcites →https://doi.org/10.1002/prot.21820openalex-snapshot
Optimizing pK A computation in proteins with pH adapted conformations
inferredcites →https://doi.org/10.1006/jmbi.1996.0077openalex-snapshot
The Automatic Search for Ligand Binding Sites in Proteins of Known Three-dimensional Structure Using only Geometric Criteria
inferredcites →https://doi.org/10.1006/jmbi.2001.4452openalex-snapshot
Superstar: improved knowledge-based interaction fields for protein binding sites11Edited by R. Huber
inferredcites →https://doi.org/10.1016/0263-7855(92)80074-nopenalex-snapshot
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inferredcites →https://doi.org/10.1016/0263-7855(95)00073-9openalex-snapshot
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inferredcites →https://doi.org/10.1016/b978-0-12-744481-9.x5000-4openalex-snapshot
The Practice of Medicinal Chemistry
inferredcites →https://doi.org/10.1016/j.bmcl.2004.01.101openalex-snapshot
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inferredcites →https://doi.org/10.1016/s0169-409x(96)00423-1openalex-snapshot
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inferredcites →https://doi.org/10.1016/s1093-3263(98)00002-3openalex-snapshot
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inferredcites →https://doi.org/10.1021/jm00145a002openalex-snapshot
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inferredcites →https://doi.org/10.1021/jm051256oopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jm070245nopenalex-snapshot
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inferredcites →https://doi.org/10.1023/a:1008124202956openalex-snapshot
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inferredcites →https://doi.org/10.1023/a:1025369923311openalex-snapshot
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inferredcites →https://doi.org/10.1038/nbt1273openalex-snapshot
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inferredcites →https://doi.org/10.1073/pnas.062398499openalex-snapshot
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inferredcites →https://doi.org/10.1074/mcp.m400159-mcp200openalex-snapshot
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inferredcites →https://doi.org/10.1093/nar/gkg512openalex-snapshot
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inferredcites →https://doi.org/10.1110/ps.04964705openalex-snapshot
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inferredcites →https://doi.org/10.1111/j.1747-0285.2007.00483.xopenalex-snapshot
New Method for Fast and Accurate Binding‐site Identification and Analysis
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Synthesis, Characterization, Docking and Study of Inhibitory Action of Some Novel C‐Alkylated Chalcones on 5‐LOX Enzyme
inferred← citeshttps://doi.org/10.1002/slct.201902698openalex-snapshot
Anti‐Cancerous Brucine and Colchicine: Experimental and Theoretical Characterization
inferred← citeshttps://doi.org/10.1002/slct.202103796openalex-snapshot
Synthesis and Evaluation of Fused Pyrimidines as E. coli Thymidylate Monophosphate Kinase Inhibitors
inferred← citeshttps://doi.org/10.1002/slct.202202235openalex-snapshot
Acetohydroxyacid Synthase (AHAS) Inhibitor‐Based Commercial Sulfonylurea Herbicides as Glutathione Reductase Inhibitors: in Vitro and in Silico Studies
inferred← citeshttps://doi.org/10.1002/slct.202204350openalex-snapshot
Exploration of Some Bis‐Sulfide and Bis‐Sulfone Derivatives as Non‐Classical Aldose Reductase İnhibitors
inferred← citeshttps://doi.org/10.1002/slct.202302751openalex-snapshot
Determination of the Antioxidant Capacity of Puerarin and Its Effect on Cholinesterases by in vitro and in silico Methods
inferred← citeshttps://doi.org/10.1002/slct.202404397openalex-snapshot
Exploring the Possible Allosteric Binding Sites of Plasmodium falciparum Hypoxanthine‐Guanine‐Xanthine Phosphoribosyl Transferase (PfHGXPRT) with Iso‐Mukaadial Acetate and Ursolic Acid Acetate Using Computational Approaches
inferred← citeshttps://doi.org/10.1002/slct.202405534openalex-snapshot
New Imidazo[2,1‐ b ]thiazole Linked Hydrazide–Hydrazones as Potent α‐Glucosidase Inhibitors: Synthesis, Biological Evaluation, and Docking Insights
inferred← citeshttps://doi.org/10.1002/slct.202500069openalex-snapshot
Cinnamic Acid Based Capsaicinoids as Potent NorA Efflux Pump Inhibitors Against Ciprofloxacin Resistant S. Aureus
inferred← citeshttps://doi.org/10.1002/slct.202503755openalex-snapshot
Unveiling the Therapeutic Efficacy of Benzimidazole–Piperazine Hybrids Through Synthesis, Spectral Studies, and Biological Evaluation
inferred← citeshttps://doi.org/10.1002/slct.202504031openalex-snapshot
Computational Evaluation of Nypa fruticans Phytochemicals as ACE Inhibitors Against Hypertension and Chronic Kidney Disease
inferred← citeshttps://doi.org/10.1002/slct.202504087openalex-snapshot
Exploring North African Plant Metabolites as Potential Agents for Acinetobacter baumannii Infection Control: An In Silico Study Targeting the AbaR Receptor
inferred← citeshttps://doi.org/10.1002/slct.202504152openalex-snapshot
Identification and Characterization of Potential Inhibitors Against Drosophila Brain Tumor Protein BRAT Using Computational Approaches: A Preliminary Step towards Targeting Human Gliomas
inferred← citeshttps://doi.org/10.1002/slct.202507410openalex-snapshot
Integrated Network Pharmacology and Dynamics Approach to Evaluate Phytochemicals From Glycyrrhiza glabra Against Nipah Virus
inferred← citeshttps://doi.org/10.1002/slct.202600047openalex-snapshot
Identification of Potent Molecule for Rifampicin‐Resistant Mycobacterium tuberculosis using Natural Compounds by Structure‐Based Analysis
inferred← citeshttps://doi.org/10.1002/slct.73901openalex-snapshot
New N‐ (Acyloxy) and N ‐(Benzyloxy)Amide Derivatives: Synthesis, Antibacterial Activity, and Molecular Docking Studies
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.1529openalex-snapshot
Rational design of allosteric modulators: Challenges and successes
inferred← citeshttps://doi.org/10.1002/wcms.1676openalex-snapshot
Ligandability and druggability assessment via machine learning
inferred← citeshttps://doi.org/10.1002/wcms.1704openalex-snapshot
Computational methods for unlocking the secrets of potassium channels: Structure, mechanism, and drug design
inferred← citeshttps://doi.org/10.1002/wnan.1804openalex-snapshot
Immunotoxicity of nanomaterials in health and disease: Current challenges and emerging approaches for identifying immune modifiers in susceptible populations
inferred← citeshttps://doi.org/10.1007/128_2011_182openalex-snapshot
Fragment-Based Approaches and Computer-Aided Drug Discovery
inferred← citeshttps://doi.org/10.1007/164_2015_28openalex-snapshot
Emerging Target Families: Intractable Targets
inferred← citeshttps://doi.org/10.1007/7355_2014_50openalex-snapshot
Iminosugars: Therapeutic Applications and Synthetic Considerations
inferred← citeshttps://doi.org/10.1007/7355_2017_7openalex-snapshot
Four Ways to Skin a Cat: Inhibition of Bacterial Topoisomerases Leading to the Clinic
inferred← citeshttps://doi.org/10.1007/7355_2021_130openalex-snapshot
Ligand- and Structure-Based Virtual Screening in Drug Discovery
inferred← citeshttps://doi.org/10.1007/7653_2015_45openalex-snapshot
CAVITY: Mapping the Druggable Binding Site
inferred← citeshttps://doi.org/10.1007/978-1-0716-1209-5_4openalex-snapshot
Binding Mode Prediction and Virtual Screening Applications by Covalent Docking
inferred← citeshttps://doi.org/10.1007/978-1-0716-1209-5_7openalex-snapshot
Negative Image-Based Screening: Rigid Docking Using Cavity Information
inferred← citeshttps://doi.org/10.1007/978-1-0716-1209-5_8openalex-snapshot
Negative Image-Based Rescoring: Using Cavity Information to Improve Docking Screening
inferred← citeshttps://doi.org/10.1007/978-1-0716-1665-9_3openalex-snapshot
Proteins and Their Interacting Partners: An Introduction to Protein–Ligand Binding Site Prediction Methods with a Focus on FunFOLD3
inferred← citeshttps://doi.org/10.1007/978-1-0716-3491-2_4openalex-snapshot
Computational and Biophysical Approaches to Identify Cell Wall-Associated Modulators in Salmonella enterica serovar Typhi
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/10.1007/978-1-4939-2486-8_2openalex-snapshot
Binding Site Druggability Assessment in Fragment-Based Drug Design
inferred← citeshttps://doi.org/10.1007/978-1-4939-2486-8_6openalex-snapshot
Protocol for Fragment Hopping
inferred← citeshttps://doi.org/10.1007/978-1-4939-7698-0_18openalex-snapshot
Computational Methods Involved in Evaluating the Toxicity of the Reproductive Toxicants in Sertoli Cell
inferred← citeshttps://doi.org/10.1007/978-1-4939-7756-7_17openalex-snapshot
Computational Exploration of Conformational Transitions in Protein Drug Targets
inferred← citeshttps://doi.org/10.1007/978-1-4939-7756-7_6openalex-snapshot
Molecular Dynamics Simulation and Prediction of Druggable Binding Sites
inferred← citeshttps://doi.org/10.1007/978-1-4939-7756-7_8openalex-snapshot
Fragment-Based Ligand Designing
inferred← citeshttps://doi.org/10.1007/978-1-4939-8955-3_3openalex-snapshot
Repurposing Drugs Based on Evolutionary Relationships Between Targets of Approved Drugs and Proteins of Interest
inferred← citeshttps://doi.org/10.1007/978-1-60761-931-4_11openalex-snapshot
Design of Screening Collections for Successful Fragment-Based Lead Discovery
inferred← citeshttps://doi.org/10.1007/978-3-030-18375-2_11openalex-snapshot
Molecular Modeling and Drug Design Techniques in Microbial Drug Discovery
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/10.1007/978-3-031-46545-1_12openalex-snapshot
Protein–Protein Interaction for Drug Discovery
inferred← citeshttps://doi.org/10.1007/978-3-031-69162-1_1openalex-snapshot
Prioritizing Drug Targets in Pathogenic Bacteria by Harnessing Structural Biology, Metabolic Analysis, and Omics Data Integration
inferred← citeshttps://doi.org/10.1007/978-3-031-76718-0_1openalex-snapshot
Echoes from the Past, Visions from the Future: A Journey into Medicinal Chemistry and Computational Drug Discovery
inferred← citeshttps://doi.org/10.1007/978-3-031-76718-0_8openalex-snapshot
Drug Design in Motion: Concepts and Applications of Classical Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1007/978-3-031-81728-1_31openalex-snapshot
Validation Aspects in Structure-Based Drug Design
inferred← citeshttps://doi.org/10.1007/978-3-642-39968-8_17openalex-snapshot
Strategies to Discover Novel Antimicrobials to Cope with Emerging Medical Needs
inferred← citeshttps://doi.org/10.1007/978-94-017-9421-3_10openalex-snapshot
The Hsp70 Family of Heat Shock Proteins in Tumorigenesis: From Molecular Mechanisms to Therapeutic Opportunities
inferred← citeshttps://doi.org/10.1007/978-981-10-1023-1_28openalex-snapshot
An In Silico Approach for Targeting Plasmodium Phosphatidylinositol 4-Kinase to Eradicate Malaria
inferred← citeshttps://doi.org/10.1007/978-981-13-8719-7_1openalex-snapshot
Allostery in Drug Development
inferred← citeshttps://doi.org/10.1007/978-981-15-6815-2_8openalex-snapshot
Computational Approaches for Drug Target Identification
inferred← citeshttps://doi.org/10.1007/978-981-15-8936-2_6openalex-snapshot
Recent Trends in Computer-Aided Drug Design
inferred← citeshttps://doi.org/10.1007/978-981-19-7952-1_14openalex-snapshot
Cofactor-Receptor Interaction-Based Pharmacophore Design for Development of Novel Inhibitors: A Case Study Against Tuberculosis
inferred← citeshttps://doi.org/10.1007/978-981-99-2423-3_6openalex-snapshot
Drug Design Methods to Regulate Protein–Protein Interactions
inferred← citeshttps://doi.org/10.1007/s00044-016-1591-1openalex-snapshot
Identification of novel natural compound inhibitors for human complement component 5a receptor by homology modeling and virtual screening
inferred← citeshttps://doi.org/10.1007/s00044-023-03092-0openalex-snapshot
Pharmacophore variants of the macrocyclic peptide triazole inactivator of HIV-1 Env
inferred← citeshttps://doi.org/10.1007/s00203-024-04034-zopenalex-snapshot
Quercetin disrupts biofilm formation and attenuates virulence of Aeromonas hydrophila
inferred← citeshttps://doi.org/10.1007/s00210-023-02596-1openalex-snapshot
Design, synthesis, and biological studies of the new cysteine-N-arylacetamide derivatives as a potent urease inhibitor
inferred← citeshttps://doi.org/10.1007/s00210-025-04065-3openalex-snapshot
The role of unsaturated fatty acids in modulating human butyrylcholinesterase activity: insights from kinetics and molecular docking
inferred← citeshttps://doi.org/10.1007/s00210-025-04955-6openalex-snapshot
Synthesis, characterization, and lipoxygenase inhibition of salicylaldehyde-derived schiff base metal complexes: enzymatic and in silico evaluation using quinoa lipoxygenase
inferred← citeshttps://doi.org/10.1007/s00253-020-11004-0openalex-snapshot
In vitro and in silico evaluation of the inhibitory effect of a curcumin-based oxovanadium (IV) complex on alkaline phosphatase activity and bacterial biofilm formation
inferred← citeshttps://doi.org/10.1007/s00280-009-1194-3openalex-snapshot
A novel, small molecule inhibitor of Hsc70/Hsp70 potentiates Hsp90 inhibitor induced apoptosis in HCT116 colon carcinoma cells
inferred← citeshttps://doi.org/10.1007/s00284-020-02269-9openalex-snapshot
In Vitro and In Silico Analysis of Ascorbic Acid Towards Lanosterol 14-α-Demethylase Enzyme of Fluconazole-Resistant Candida albicans
inferred← citeshttps://doi.org/10.1007/s00706-023-03076-1openalex-snapshot
Molecular docking in organic, inorganic, and hybrid systems: a tutorial review
inferred← citeshttps://doi.org/10.1007/s00894-012-1572-3openalex-snapshot
Molecular and structural insight into plasmodium falciparum RIO2 kinase
inferred← citeshttps://doi.org/10.1007/s00894-013-1887-8openalex-snapshot
Structure guided inhibitor designing of CDK2 and discovery of potential leads against cancer
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/s00894-020-04507-0openalex-snapshot
Computational investigation for modeling the protein–protein interaction of TasA(28–261)–TapA(33–253): a decisive process in biofilm formation by Bacillus subtilis
inferred← citeshttps://doi.org/10.1007/s00894-022-05103-0openalex-snapshot
Identification of potent HDAC 2 inhibitors using E-pharmacophore modelling, structure-based virtual screening and molecular dynamic simulation
inferred← citeshttps://doi.org/10.1007/s00894-024-05860-0openalex-snapshot
Disaggregation of amyloid-beta fibrils via natural metabolites using long timescale replica exchange molecular dynamics simulation studies
inferred← citeshttps://doi.org/10.1007/s00894-024-05875-7openalex-snapshot
Phillyrin: an adipose triglyceride lipase inhibitor supported by molecular docking, dynamics simulation, and pharmacological validation
inferred← citeshttps://doi.org/10.1007/s10495-020-01636-yopenalex-snapshot
Maslinic acid differentially exploits the MAPK pathway in estrogen-positive and triple-negative breast cancer to induce mitochondrion-mediated, caspase-independent apoptosis
inferred← citeshttps://doi.org/10.1007/s10695-014-0003-zopenalex-snapshot
In silico and in vivo analysis of binding affinity of estrogens with estrogen receptor alpha in Channa punctatus (Bloch)
inferred← citeshttps://doi.org/10.1007/s10787-023-01212-1openalex-snapshot
Polyphenol-based targeted therapy for oral submucous fibrosis
inferred← citeshttps://doi.org/10.1007/s10822-009-9280-5openalex-snapshot
Lessons for fragment library design: analysis of output from multiple screening campaigns
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