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SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
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Outgoing claims: the papers this work cites, builds on, or argues with.
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The Design of Leadlike Combinatorial Libraries
inferredcites →https://doi.org/10.1002/9783527614998openalex-snapshot
Lipophilicity in drug action and toxicology
inferredcites →https://doi.org/10.1002/chin.200703268openalex-snapshot
The Biochemistry of Drug Metabolism — An Introduction. Part 1. Principles and Overview
inferredcites →https://doi.org/10.1002/cmdc.200700139openalex-snapshot
Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases
inferredcites →https://doi.org/10.1002/cmdc.201600182openalex-snapshot
A BOILED‐Egg To Predict Gastrointestinal Absorption and Brain Penetration of Small Molecules
inferredcites →https://doi.org/10.1002/jcc.10272openalex-snapshot
New analytic approximation to the standard molecular volume definition and its application to generalized Born calculations
inferredcites →https://doi.org/10.1002/jcc.21287openalex-snapshot
CHARMM: The biomolecular simulation program
inferredcites →https://doi.org/10.1002/jcc.21816openalex-snapshot
SwissParam: A fast force field generation tool for small organic molecules
inferredcites →https://doi.org/10.1002/jps.21494openalex-snapshot
Calculation of Molecular Lipophilicity: State-of-the-Art and Comparison of LogP Methods on more than 96,000 Compounds
inferredcites →https://doi.org/10.1002/jps.2600690814openalex-snapshot
Solubility and partitioning I: Solubility of nonelectrolytes in water
inferredcites →https://doi.org/10.1002/minf.201100069openalex-snapshot
Selecting Relevant Descriptors for Classification by Bayesian Estimates: A Comparison with Decision Trees and Support Vector Machines Approaches for Disparate Data Sets
inferredcites →https://doi.org/10.1002/wcms.1183openalex-snapshot
Machine learning methods in chemoinformatics
inferredcites →https://doi.org/10.1007/s11095-012-0935-xopenalex-snapshot
Human Intestinal Transporter Database: QSAR Modeling and Virtual Profiling of Drug Uptake, Efflux and Interactions
inferredcites →https://doi.org/10.1016/j.addr.2015.01.009openalex-snapshot
The application of in silico drug-likeness predictions in pharmaceutical research
inferredcites →https://doi.org/10.1016/j.addr.2015.03.001openalex-snapshot
Prediction of drug–ABC-transporter interaction — Recent advances and future challenges
inferredcites →https://doi.org/10.1016/j.bmc.2012.03.045openalex-snapshot
Fingerprint-based in silico models for the prediction of P-glycoprotein substrates and inhibitors
inferredcites →https://doi.org/10.1016/j.drudis.2007.12.010openalex-snapshot
The role of ABC transporters in drug absorption, distribution, metabolism, excretion and toxicity (ADME–Tox)
inferredcites →https://doi.org/10.1016/j.drudis.2010.11.002openalex-snapshot
The graphical representation of ADME-related molecule properties for medicinal chemists
inferredcites →https://doi.org/10.1016/j.ejps.2010.07.012openalex-snapshot
What is modulating solubility in simulated intestinal fluids?
inferredcites →https://doi.org/10.1016/j.ymeth.2014.08.005openalex-snapshot
Molecular fingerprint similarity search in virtual screening
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/s0169-409x(02)00004-2openalex-snapshot
Prediction of intestinal permeability
inferredcites →https://doi.org/10.1021/acs.jcim.5b00143openalex-snapshot
Open Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery Datasets
inferredcites →https://doi.org/10.1021/acs.jcim.6b00174openalex-snapshot
SwissSimilarity: A Web Tool for Low to Ultra High Throughput Ligand-Based Virtual Screening
inferredcites →https://doi.org/10.1021/acs.jmedchem.5b00104openalex-snapshot
pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures
inferredcites →https://doi.org/10.1021/acs.jmedchem.5b01105openalex-snapshot
An Aggregation Advisor for Ligand Discovery
inferredcites →https://doi.org/10.1021/cc9800071openalex-snapshot
A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery. 1. A Qualitative and Quantitative Characterization of Known Drug Databases
inferredcites →https://doi.org/10.1021/ci034243xopenalex-snapshot
ESOL: Estimating Aqueous Solubility Directly from Molecular Structure
inferredcites →https://doi.org/10.1021/ci049714+openalex-snapshot
ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
inferredcites →https://doi.org/10.1021/ci200028nopenalex-snapshot
Classification of Cytochrome P450 Inhibitors and Noninhibitors Using Combined Classifiers
inferredcites →https://doi.org/10.1021/ci2001583openalex-snapshot
P-glycoprotein Substrate Models Using Support Vector Machines Based on a Comprehensive Data set
inferredcites →https://doi.org/10.1021/ci200311wopenalex-snapshot
Predictive Models for Cytochrome P450 Isozymes Based on Quantitative High Throughput Screening Data
inferredcites →https://doi.org/10.1021/ci200387copenalex-snapshot
Revisiting the General Solubility Equation: In Silico Prediction of Aqueous Solubility Incorporating the Effect of Topographical Polar Surface Area
inferredcites →https://doi.org/10.1021/ci300367aopenalex-snapshot
admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties
inferredcites →https://doi.org/10.1021/ci500467kopenalex-snapshot
iLOGP: A Simple, Robust, and Efficient Description of n -Octanol/Water Partition Coefficient for Drug Design Using the GB/SA Approach
inferredcites →https://doi.org/10.1021/ci500568dopenalex-snapshot
Prediction of Synthetic Accessibility Based on Commercially Available Compound Databases
inferredcites →https://doi.org/10.1021/ci700257yopenalex-snapshot
Computation of Octanol−Water Partition Coefficients by Guiding an Additive Model with Knowledge
inferredcites →https://doi.org/10.1021/ci990307lopenalex-snapshot
Prediction of Physicochemical Parameters by Atomic Contributions
inferredcites →https://doi.org/10.1021/jm000292eopenalex-snapshot
Prediction of Drug Absorption Using Multivariate Statistics
inferredcites →https://doi.org/10.1021/jm000942eopenalex-snapshot
Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties
inferredcites →https://doi.org/10.1021/jm015507eopenalex-snapshot
Simple Selection Criteria for Drug-like Chemical Matter
inferredcites →https://doi.org/10.1021/jm020017nopenalex-snapshot
Molecular Properties That Influence the Oral Bioavailability of Drug Candidates
inferredcites →https://doi.org/10.1021/jm301008nopenalex-snapshot
Rules for Identifying Potentially Reactive or Promiscuous Compounds
inferredcites →https://doi.org/10.1021/jm901137jopenalex-snapshot
New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays
inferredcites →https://doi.org/10.1021/jm901241eopenalex-snapshot
Escape from Flatland: Increasing Saturation as an Approach to Improving Clinical Success
inferredcites →https://doi.org/10.1038/nbt.1581openalex-snapshot
Comprehensive characterization of cytochrome P450 isozyme selectivity across chemical libraries
inferredcites →https://doi.org/10.1038/nbt.2786openalex-snapshot
Clinical development success rates for investigational drugs
inferredcites →https://doi.org/10.1038/nrd3701openalex-snapshot
Finding the sweet spot: the role of nature and nurture in medicinal chemistry
inferredcites →https://doi.org/10.1038/nrd4578openalex-snapshot
Mitigating risk in academic preclinical drug discovery
inferredcites →https://doi.org/10.1038/nrd4581openalex-snapshot
Predicting drug metabolism: experiment and/or computation?
inferredcites →https://doi.org/10.1039/c3md00003fopenalex-snapshot
Increasing small molecule drug developability in sub-optimal chemical space
inferredcites →https://doi.org/10.1080/01621459.1963.10500845openalex-snapshot
Hierarchical Grouping to Optimize an Objective Function
inferredcites →https://doi.org/10.1081/dmr-120001387openalex-snapshot
Characteristics and common properties of inhibitors, inducers, and activators of CYP enzymes
inferredcites →https://doi.org/10.1093/bioinformatics/btt325openalex-snapshot
WhichCyp: prediction of cytochromes P450 inhibition
inferredcites →https://doi.org/10.1093/nar/gkr366openalex-snapshot
SwissDock, a protein-small molecule docking web service based on EADock DSS
inferredcites →https://doi.org/10.1093/nar/gks1059openalex-snapshot
SwissBioisostere: a database of molecular replacements for ligand design
inferredcites →https://doi.org/10.1093/nar/gks991openalex-snapshot
SwissSidechain: a molecular and structural database of non-natural sidechains
inferredcites →https://doi.org/10.1093/nar/gku293openalex-snapshot
SwissTargetPrediction: a web server for target prediction of bioactive small molecules
inferredcites →https://doi.org/10.1093/nar/gkv951openalex-snapshot
PubChem Substance and Compound databases
inferredcites →https://doi.org/10.1124/pr.110.002584openalex-snapshot
A Critical Analysis of the Interplay between Cytochrome P450 3A and P-Glycoprotein: Recent Insights from Knockout and Transgenic Mice
inferredcites →https://doi.org/10.1177/0091270007312153openalex-snapshot
New Era in Drug Interaction Evaluation: US Food and Drug Administration Update on CYP Enzymes, Transporters, and the Guidance Process
inferredcites →https://doi.org/10.1186/1471-2210-10-8openalex-snapshot
Prediction of cytochrome P450 isoform responsible for metabolizing a drug molecule
inferredcites →https://doi.org/10.1186/1758-2946-1-8openalex-snapshot
Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions
inferredcites →https://doi.org/10.1186/1758-2946-3-33openalex-snapshot
Open Babel: An open chemical toolbox
inferredcites →https://doi.org/10.1186/s13321-015-0083-5openalex-snapshot
Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling
inferredcites →https://doi.org/10.1248/cpb.40.127openalex-snapshot
Simple Method of Calculating Octanol/Water Partition Coefficient.
inferredcites →https://doi.org/10.1248/cpb.42.976openalex-snapshot
Comparison of Reliability of log P Values for Drugs Calculated by Several Methods.
inferredcites →https://doi.org/10.1517/17425255.2014.876006openalex-snapshot
The role of drug metabolizing enzymes in clearance
inferredcites →https://doi.org/10.1517/17460441.2012.714363openalex-snapshot
The influence of lipophilicity in drug discovery and design
inferredcites →https://doi.org/10.2217/14622416.9.1.105openalex-snapshot
ABC Multidrug Transporters: Structure, Function and Role in Chemoresistance
inferredcites →https://doi.org/10.5402/2012/195727openalex-snapshot
Drug Solubility: Importance and Enhancement Techniques
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inferred← citeshttps://doi.org/10.3897/pharmacia.73.e212118zenodo-depositor-declared
Comparative molecular docking and ADMET profiling of niclosamide and berberine against multiple Helicobacter pylori enzymatic targets
inferred← citeshttps://doi.org/10.3897/rio.9.e106849zenodo-depositor-declared
Targeting Proteus mirabilis BAM Complex Proteins for Development of Novel Antibiotics
inferred← citeshttps://doi.org/10.1002/0471266949.bmc141.pub2openalex-snapshot
Structure‐Based Drug Design
inferred← citeshttps://doi.org/10.1002/0471266949.bmc299openalex-snapshot
Allosterism and Drug Discovery
inferred← citeshttps://doi.org/10.1002/0471266949.bmc319openalex-snapshot
Resources for Accelerating Medicine Discovery
inferred← citeshttps://doi.org/10.1002/1873-3468.70281openalex-snapshot
Cell wall target fragment discovery using a low‐cost, minimal fragment library
inferred← citeshttps://doi.org/10.1002/1878-0261.70006openalex-snapshot
Targeting the MDM2 ‐ MDM4 interaction interface reveals an otherwise therapeutically active wild‐type p53 in colorectal cancer
inferred← citeshttps://doi.org/10.1002/9781119660699.ch45openalex-snapshot
Blood–Brain Barrier Permeability Assessment for Small‐Molecule Drug Discovery Using Computational Techniques
inferred← citeshttps://doi.org/10.1002/9781119865728.ch8openalex-snapshot
Bioinformatics and Cheminformatics Tools in Early Drug Discovery
inferred← citeshttps://doi.org/10.1002/9781394249190.ch10openalex-snapshot
Fragment‐based Drug Design and Drug Discovery
inferred← citeshttps://doi.org/10.1002/9781394249190.ch2openalex-snapshot
Bioactive Small Molecules and Drug Discovery
inferred← citeshttps://doi.org/10.1002/9781394249190.ch7openalex-snapshot
In SilicoModeling and Drug Design
inferred← citeshttps://doi.org/10.1002/9781394280735.ch9openalex-snapshot
Recent Knowledge in Drug Design and Development: Automation and Advancement
inferred← citeshttps://doi.org/10.1002/9783527830497.ch4openalex-snapshot
Bioisosteric Replacement for Drug Discovery Supported by the SwissBioisostere Database
inferred← citeshttps://doi.org/10.1002/9783527830497.ch9openalex-snapshot
Mining for Bioactive Molecules in Open Databases
inferred← citeshttps://doi.org/10.1002/adbi.202100775openalex-snapshot
Pharmacokinetics‐On‐a‐Chip: In Vitro Microphysiological Models for Emulating of Drugs ADME
inferred← citeshttps://doi.org/10.1002/adbi.202300036openalex-snapshot
Design, Synthesis, and Biological Evaluation of Novel Quercetin Derivatives as PPAR‐ γ Partial Agonists by Modulating Epithelial–Mesenchymal Transition in Lung Cancer Metastasis
inferred← citeshttps://doi.org/10.1002/adbi.202300541openalex-snapshot
Antitumor Activity and Mechanism of Terpenoids in Seaweeds Based on Literature Review and Network Pharmacology
inferred← citeshttps://doi.org/10.1002/adfm.202214271openalex-snapshot
Machine Learning for Perovskite Solar Cells and Component Materials: Key Technologies and Prospects
inferred← citeshttps://doi.org/10.1002/adhm.202501567openalex-snapshot
Programmed Aggregation of Lipidated Nitrobenzoselenadiazole as a Photo‐Activatable Pyroptosis Inducer
inferred← citeshttps://doi.org/10.1002/adma.202409945openalex-snapshot
Conjugation Chemistry Markedly Impacts Toxicity and Biodistribution of Targeted Nanoparticles, Mediated by Complement Activation
inferred← citeshttps://doi.org/10.1002/adsc.202300994openalex-snapshot
Mannich‐Type Condensation and Domino Quinazolinone‐Amidine Rearrangement Affords Ring‐Fused Mackinazolinones with Anti‐Amoebic Activity
inferred← citeshttps://doi.org/10.1002/adts.202500715openalex-snapshot
Computational Design and Assessment of Bi‐Heterocyclic Donepezil Derivatives as Enhanced Acetylcholinesterase Inhibitors
inferred← citeshttps://doi.org/10.1002/adts.202501415openalex-snapshot
First‐Principles Structure–Activity Relationship Insights Into Phenolic Scaffolds: QSAR Modeling and Drug‐Likeness Screening
inferred← citeshttps://doi.org/10.1002/adts.202501502openalex-snapshot
Machine Learning‐Guided Discovery of Natural MDM2 Inhibitors: A Multistage In Silico Pipeline from Screening to ADMET Profiling
inferred← citeshttps://doi.org/10.1002/adts.202502222openalex-snapshot
Machine Learning Assisted Exploration of Natural Monoamine Oxidase‐B Inhibitors Through Molecular Docking, Structural Dynamics and Pharmacokinetic Evaluation
inferred← citeshttps://doi.org/10.1002/adts.70578openalex-snapshot
Elucidating Inhibitory Potential of Seaweed Metabolites against Fluoroquinolone‐Resistant Salmonella Typhi: An Integrated Computational Approach
inferred← citeshttps://doi.org/10.1002/advs.202519815openalex-snapshot
Mitochondria and Neuromast Tagging With Fluorescent Gallium‐Triapine Analogues: In Cellulo MP FLIM and Zebrafish Live Imaging
inferred← citeshttps://doi.org/10.1002/aidi.202500027openalex-snapshot
Decoding Tattoo and Permanent Makeup Pigments: Linking Physicochemical Properties to Absorption, Distribution, Metabolism, and Elimination Profiles Using Quantitative Structure–Activity Relationship (QSAR)‐Based New Approach Methodologies (NAMs)
inferred← citeshttps://doi.org/10.1002/aisy.202300546openalex-snapshot
MFAE: Multilevel Feature Aggregation Enhanced Drug‐Target Affinity Prediction for Drug Repurposing Against Colorectal Cancer
inferred← citeshttps://doi.org/10.1002/ajh.27759openalex-snapshot
Pirtobrutinib is an Effective Salvage Treatment After Ibrutinib in Bing–Neel Syndrome
inferred← citeshttps://doi.org/10.1002/ajoc.202100684openalex-snapshot
Ugi Adducts of Isatin as Promising Antiproliferative Agents with Druglike Properties
inferred← citeshttps://doi.org/10.1002/ajoc.202400489openalex-snapshot
In Silico Molecular Docking and In Vitro Antimicrobial Evaluation of Novel 2‐(4‐(3‐(4‐formylphenoxy)propyl)‐1H‐1,2,3‐triazol‐1‐yl)‐N‐Phenylacetamides
inferred← citeshttps://doi.org/10.1002/ajoc.202400598openalex-snapshot
Novel Cyclopropyl Appended 1,3‐Thiazole‐2‐Imines as Multi‐Target Agents: Design, Synthesis, Biological Evaluation and Computational Studies
inferred← citeshttps://doi.org/10.1002/ajoc.202500018openalex-snapshot
Three New Strategies to the Synthesis Of Structurally Diverse Dipyrrolobenzodiazepines. Bioactivity Evaluation
inferred← citeshttps://doi.org/10.1002/ajoc.202500111openalex-snapshot
Microwave‐Assisted Rapid and Efficient Synthesis of Novel Indazole‐Based 1,3,4‐Oxadiazole Derivatives with Molecular Docking, ADME, and DFT Studies
inferred← citeshttps://doi.org/10.1002/ajoc.202500619openalex-snapshot
Quinazolinone‐1,2,3‐triazole Hybrid Compounds: Design, Synthesis, Molecular Docking, Cytotoxic Evaluation, and Photophysical Insights
inferred← citeshttps://doi.org/10.1002/ajoc.70292openalex-snapshot
N' ‐Isonicotinoylnicotinohydrazonamide: Synthesis, Crystal Structure and Computational Studies
inferred← citeshttps://doi.org/10.1002/ajoc.70438openalex-snapshot
Pyridinone Derivatives as Potential Transthyretin Binders: A Computational Discovery for Heart Failure
inferred← citeshttps://doi.org/10.1002/ange.202313931openalex-snapshot
Dynamic Phosphorus: Thiolate Exchange Cascades with Higher Phosphorothioates
inferred← citeshttps://doi.org/10.1002/ange.202416638openalex-snapshot
Friedel–Crafts Reactivity with Sulfondiimidoyl Fluorides for the Synthesis of Heteroaryl Sulfondiimines
inferred← citeshttps://doi.org/10.1002/ange.4893359openalex-snapshot
Engineered Substrates for a Sulfurtransferase Enhance Endogenous Hydropersulfides and Inhibit Ferroptosis
inferred← citeshttps://doi.org/10.1002/ange.5293145openalex-snapshot
In Vitro Selection of Functional Neoproteins Containing Highly Fluorinated Cores
inferred← citeshttps://doi.org/10.1002/ange.7158257openalex-snapshot
Mitochondria‐Targeting Moieties Based on N‐Tethered Pyridinium Cations
inferred← citeshttps://doi.org/10.1002/anie.202313931openalex-snapshot
Dynamic Phosphorus: Thiolate Exchange Cascades with Higher Phosphorothioates
inferred← citeshttps://doi.org/10.1002/anie.202416638openalex-snapshot
Friedel–Crafts Reactivity with Sulfondiimidoyl Fluorides for the Synthesis of Heteroaryl Sulfondiimines
inferred← citeshttps://doi.org/10.1002/anie.4893359openalex-snapshot
Engineered Substrates for a Sulfurtransferase Enhance Endogenous Hydropersulfides and Inhibit Ferroptosis
inferred← citeshttps://doi.org/10.1002/anie.5293145openalex-snapshot
In Vitro Selection of Functional Neoproteins Containing Highly Fluorinated Cores
inferred← citeshttps://doi.org/10.1002/anie.7158257openalex-snapshot
Mitochondria‐Targeting Moieties Based on N‐Tethered Pyridinium Cations
inferred← citeshttps://doi.org/10.1002/ansa.202400039openalex-snapshot
Prodigiosin Demonstrates Promising Antiviral Activity Against Dengue Virus and Zika Virus in In‐silico Study
inferred← citeshttps://doi.org/10.1002/aoc.5815openalex-snapshot
Synthesis, spectral analysis and in vitro cytotoxicity of diorganotin (IV) complexes derived from indole‐3‐butyric hydrazide
inferred← citeshttps://doi.org/10.1002/aoc.6343openalex-snapshot
Organoruthenium (II) complexes featuring pyrazole‐linked thiosemicarbazone ligands: Synthesis, DNA/BSA interactions, molecular docking, and cytotoxicity studies
inferred← citeshttps://doi.org/10.1002/aoc.6521openalex-snapshot
Glutamine conjugated organotin(IV) Schiff base compounds: Synthesis, structure, and anticancer properties
inferred← citeshttps://doi.org/10.1002/aoc.6641openalex-snapshot
Synthesis, molecular docking, and biological evaluation of 5‐alkyl(aryl)‐2‐isobutylthiazole derivatives: As α‐amylase, α‐glucosidase, and protein kinase inhibitors
inferred← citeshttps://doi.org/10.1002/aoc.6726openalex-snapshot
Silver(I) complexes ofN,N′‐diarylformamidine ligands: Synthesis, crystal structures, and in vitro antibacterial studies
inferred← citeshttps://doi.org/10.1002/aoc.6761openalex-snapshot
Organometallic gold (III) and platinum (II) complexes with thiosemicarbazone: Structural behavior, anticancer activity, and molecular docking
inferred← citeshttps://doi.org/10.1002/aoc.70006openalex-snapshot
A New Cu (II) Complex With 1,3‐Dimethyl‐5‐Acetyl‐Barbituric Acid: Synthesis, Crystal Structure, DNA/BSA Binding Activities, ADME Predictions, and Anticancer Activities
inferred← citeshttps://doi.org/10.1002/aoc.70117openalex-snapshot
Synthesis, Characterization, and Antimicrobial Activity of Hydrazino Triazole–Based Schiff Base Ligands and Their Oxovanadium (IV) Complexes and the Inhibitory Roles Against SARS‐CoV‐2 Using Molecular Docking, Dynamics, and ADMET Profiling
inferred← citeshttps://doi.org/10.1002/aoc.70202openalex-snapshot
New Metal Complexes Based on Chromone and Triazine Moieties as Potential Antitumor Agents: Full Structural Elucidation, Theoretical Calculations, and Biological Studies
inferred← citeshttps://doi.org/10.1002/aoc.7021openalex-snapshot
Pyridine derivatives complexes of Co(II) and Ni(II) 3‐bromobenzoates: Crystal structure, in silico anti‐SARS‐CoV‐2 potential, serum albumin binding properties and cytotoxicity
inferred← citeshttps://doi.org/10.1002/aoc.70220openalex-snapshot
The Effect of Anion, Steric Factors on the Catalytic Activity of Hydrogen Peroxide, Biological Activities, Docking, and DFT Calculations of Novel Mixed Ligand of Copper Complexes
inferred← citeshttps://doi.org/10.1002/aoc.70235openalex-snapshot
RETRACTED: Antimicrobial and DNA Binding Activity of Some Metalloantibiotic Ternary Chelates Synthesized via Green Ball Milling Method, Characterization, SAR, and Drug‐Likeness Prediction
inferred← citeshttps://doi.org/10.1002/aoc.70258openalex-snapshot
Imidazol‐2‐Ylidene‐Silver(I) Complexes Bearing 4‐Acetylphenyl Side Arm: Design, Synthesis, Characterization, Crystal Structure, and Inhibitory Properties Against Some Metabolic Enzymes
inferred← citeshttps://doi.org/10.1002/aoc.70323openalex-snapshot
Synthesis, Characterization, ADME, Molecular Docking, In Silico Structural and Mechanistic Studies and Biological Activities of Pt(IV) Complexes Based on Diamine Derivatives
inferred← citeshttps://doi.org/10.1002/aoc.70366openalex-snapshot
Design and Synthesis of Novel Bio‐MOF UTSA‐16 (Zn) Catalyst for One‐Pot Synthesis of 3,3‐Di(indolyl)indolin‐2‐ones: Their Molecular Docking, Anti‐Microbial, and Anti‐Oxidant Evaluation
inferred← citeshttps://doi.org/10.1002/aoc.70409openalex-snapshot
Plant‐Inspired Gold Nanoparticles (AuNPs)‐Based Nanomedicine and Molecular Imaging for Breast Cancer Drug Delivery
inferred← citeshttps://doi.org/10.1002/aoc.70465openalex-snapshot
Artificial Neural Network (ANN) Optimization With MoGEO, Molecular Docking, Pharmacokinetic Studies and DFT Studies of Ruthenium (III) and Vanadium (V) Complexes
inferred← citeshttps://doi.org/10.1002/aoc.7162openalex-snapshot
Innovation of Fe(III), Ni(II), and Pd(II) complexes derived from benzothiazole imidazolidin‐4‐ol ligand: Geometrical elucidation, theoretical calculation, and pharmaceutical studies
inferred← citeshttps://doi.org/10.1002/aoc.7209openalex-snapshot
Spectroscopic studies, antimicrobial activity, and computational investigations of hydrazone ligands endowed metal chelates
inferred← citeshttps://doi.org/10.1002/aoc.7323openalex-snapshot
Investigation of anti‐inflammatory and antimicrobial activities of hydrazone‐based diorganotin (IV) complexes: Synthesis, spectroscopic characterization, and computational studies
inferred← citeshttps://doi.org/10.1002/aoc.7332openalex-snapshot
New homoleptic imine derivative of lawsone and its metal complexes: Preparation, characterization, in vitro and in silico biological investigation
inferred← citeshttps://doi.org/10.1002/aoc.7403openalex-snapshot
Anticancer activity and morphological analysis of Pt (II) complexes: Their DFT approach, docking simulation, and ADME‐Tox profiling
inferred← citeshttps://doi.org/10.1002/aoc.7525openalex-snapshot
Barbituric acid‐derived azo dye metal complexes: Synthesis, characterization, DFT, and antimicrobial analysis
inferred← citeshttps://doi.org/10.1002/aoc.7822openalex-snapshot
Characterization, DFT, DNA, Biological Applications, and In Silico Studies of Mn(II), VO(II), Pd(II), and Cd(II) Complexes Derived From Chromone Isonicotinic Hydrazone Ligand
inferred← citeshttps://doi.org/10.1002/aoc.7918openalex-snapshot
Computer‐Aided Investigation of Anticancer Properties of New Mixed‐Ligand Cu (II) Complexes of an Unsymmetrical Schiff Base Ligand by ADMET and Molecular Docking: Comparison With Chemical Drugs and Curcumin
inferred← citeshttps://doi.org/10.1002/ardp.201700163openalex-snapshot
Synthesis, Molecular Modeling, and Evaluation of Novel Sulfonylhydrazones as Acetylcholinesterase Inhibitors for Alzheimer's Disease
inferred← citeshttps://doi.org/10.1002/ardp.201800213openalex-snapshot
Chemical structure modifications and nano‐technology applications for improving ADME‐Tox properties, a review
inferred← citeshttps://doi.org/10.1002/ardp.201900002openalex-snapshot
Design and synthesis of 1,2,4‐triazolo[1,5‐a]pyrimidine derivatives as PDE 4B inhibitors endowed with bronchodilator activity
inferred← citeshttps://doi.org/10.1002/ardp.201900089openalex-snapshot
New 2,4‐disubstituted‐2‐thiopyrimidines as VEGFR‐2 inhibitors: Design, synthesis, and biological evaluation
inferred← citeshttps://doi.org/10.1002/ardp.201900271openalex-snapshot
Synthesis, crystal structure, and ADME prediction studies of novel imidazopyrimidines as antibacterial and cytotoxic agents
inferred← citeshttps://doi.org/10.1002/ardp.201900340openalex-snapshot
Design, synthesis, and molecular docking of novel 2‐arylbenzothiazole multiangiokinase inhibitors targeting breast cancer
inferred← citeshttps://doi.org/10.1002/ardp.201900378openalex-snapshot
Investigation of HMG‐CoA reductase inhibitory and antioxidant effects of various hydroxycoumarin derivatives
inferred← citeshttps://doi.org/10.1002/ardp.202000048openalex-snapshot
Design, synthesis, evaluation, and molecular modeling studies of indolyl oxoacetamides as potential pancreatic lipase inhibitors
inferred← citeshttps://doi.org/10.1002/ardp.202000214openalex-snapshot
Synthesis of new arylazopyrazoles as apoptosis inducers: Candidates to inhibit proliferation of MCF‐7 cells
inferred← citeshttps://doi.org/10.1002/ardp.202000243openalex-snapshot
Synthesis and in silico studies of triazene‐substituted sulfamerazine derivatives as acetylcholinesterase and carbonic anhydrases inhibitors
inferred← citeshttps://doi.org/10.1002/ardp.202000267openalex-snapshot
Synthesis, biological evaluation, and in silico study of pyrazoline‐conjugated 2,4‐dimethyl‐1H‐pyrrole‐3‐carboxylic acid derivatives
inferred← citeshttps://doi.org/10.1002/ardp.202000280openalex-snapshot
Synthesis and in vitro antileishmanial efficacy of novel benzothiadiazine‐1,1‐dioxide derivatives
inferred← citeshttps://doi.org/10.1002/ardp.202000331openalex-snapshot
Synthesis of 2‐(N‐cyclicamino)quinoline combined with methyl (E)‐3‐(2/3/4‐aminophenyl)acrylates as potential antiparasitic agents
inferred← citeshttps://doi.org/10.1002/ardp.202000351openalex-snapshot
Dual EGFR/VEGFR2 inhibitors and apoptosis inducers: Synthesis and antitumor activity of novel pyrazoline derivatives
inferred← citeshttps://doi.org/10.1002/ardp.202000385openalex-snapshot
Development, synthesis, and biological evaluation of sulfonyl‐α‐ l ‐amino acids as potential anti‐Helicobacter pylori and IMPDH inhibitors
inferred← citeshttps://doi.org/10.1002/ardp.202000419openalex-snapshot
3‐Aryl‐substituted imidazo[1,2‐a]pyridines as antituberculosis agents
inferred← citeshttps://doi.org/10.1002/ardp.202000473openalex-snapshot
Design, synthesis, antibacterial evaluation, and computational studies of hybrid oxothiazolidin–1,2,4‐triazole scaffolds
inferred← citeshttps://doi.org/10.1002/ardp.202100029openalex-snapshot
Synthesis and biological evaluation of new coumarin derivatives as cytotoxic agents
inferred← citeshttps://doi.org/10.1002/ardp.202100242openalex-snapshot
Discovery of sulfadrug–pyrrole conjugates as carbonic anhydrase and acetylcholinesterase inhibitors
inferred← citeshttps://doi.org/10.1002/ardp.202100388openalex-snapshot
Potential of triazines in Alzheimer's disease: A versatile privileged scaffold
inferred← citeshttps://doi.org/10.1002/ardp.202100454openalex-snapshot
Upregulation of BAX and caspase‐3, as well as downregulation of Bcl‐2 during treatment with indeno[1,2‐b]quinoxalin derivatives, mediated apoptosis in human cancer cells
inferred← citeshttps://doi.org/10.1002/ardp.202200009openalex-snapshot
New 1,3,4‐oxadiazoles linked with the 1,2,3‐triazole moiety as antiproliferative agents targeting the EGFR tyrosine kinase
inferred← citeshttps://doi.org/10.1002/ardp.202200029openalex-snapshot
Insights into modulating the monastrol scaffold: Development of new pyrimidinones as Eg5 inhibitors with anticancer activity
inferred← citeshttps://doi.org/10.1002/ardp.202200040openalex-snapshot
Development of fluorinated nicotinonitriles and fused candidates as antimicrobial, antibiofilm, and enzyme inhibitors
inferred← citeshttps://doi.org/10.1002/ardp.202200081openalex-snapshot
Synthesis and evaluation of carbamate derivatives as fatty acid amide hydrolase and monoacylglycerol lipase inhibitors
inferred← citeshttps://doi.org/10.1002/ardp.202200083openalex-snapshot
Selective cytotoxicity of ent ‐kaurene diterpenoids isolated from Baccharis lateralis and Baccharis retusa (Asteraceae)
inferred← citeshttps://doi.org/10.1002/ardp.202200105openalex-snapshot
Synthesis, density functional theory calculation, molecular docking studies, and evaluation of novel 5‐nitrothiophene derivatives for anticancer activity
inferred← citeshttps://doi.org/10.1002/ardp.202200108openalex-snapshot
3D‐QSAR and scaffold hopping based designing of benzo[d]ox‐azol‐2(3H)‐one and 2‐oxazolo[4,5‐b]pyridin‐2(3H)‐one derivatives as selective aldehyde dehydrogenase 1A1 inhibitors: Synthesis and biological evaluation
inferred← citeshttps://doi.org/10.1002/ardp.202200158openalex-snapshot
Design, synthesis, and in silico studies of tetrahydropyrimidine analogs as urease enzyme inhibitors
inferred← citeshttps://doi.org/10.1002/ardp.202200170openalex-snapshot
Tandem synthesis, cytotoxicity, and in silico study of new 1,3,4‐oxadiazoles as potential thymidylate synthase inhibitors
inferred← citeshttps://doi.org/10.1002/ardp.202200172openalex-snapshot
Investigation of quinolone‐tethered aminoguanidine as novel antibacterial agents
inferred← citeshttps://doi.org/10.1002/ardp.202200294openalex-snapshot
Synthesis, anticholinesterase activity, molecular docking, and molecular dynamic simulation studies of 1,3,4‐oxadiazole derivatives
inferred← citeshttps://doi.org/10.1002/ardp.202200341openalex-snapshot
Novel 2‐oxo‐2‐phenylethoxy and benzyloxy diaryl urea hybrids as VEGFR‐2 inhibitors: Design, synthesis, and anticancer evaluation
inferred← citeshttps://doi.org/10.1002/ardp.202200383openalex-snapshot
Structure‐guided identification of a selective sulfonamide‐based inhibitor targeting the human carbonic anhydrase VA isoform
inferred← citeshttps://doi.org/10.1002/ardp.202200395openalex-snapshot
Discovery of novel pyrazole and pyrazolo[1,5‐a]pyrimidine derivatives as cyclooxygenase inhibitors (COX‐1 and COX‐2) using molecular modeling simulation
inferred← citeshttps://doi.org/10.1002/ardp.202200433openalex-snapshot
Novel benzimidazole‐linked (thio)barbiturates as non‐hydroxamate HDAC6 inhibitors targeting leukemia: Design, synthesis, and structure–activity relationship
inferred← citeshttps://doi.org/10.1002/ardp.202200434openalex-snapshot
Novel benzenesulfonamide‐thiouracil conjugates with a flexible N‐ethyl acetamide linker as selective CA IX and CA XII inhibitors
inferred← citeshttps://doi.org/10.1002/ardp.202200472openalex-snapshot
Repurposing of 5‐nitrofuran‐3,5‐disubstituted isoxazoles: A thriving scaffold to antitrypanosomal agents
inferred← citeshttps://doi.org/10.1002/ardp.202200529openalex-snapshot
Exploration of ethylene glycol linked nitrofurantoin derivatives against Leishmania: Synthesis and in vitro activity
inferred← citeshttps://doi.org/10.1002/ardp.202200653openalex-snapshot
Synthesis of vanillin derivatives with 1,2,3‐triazole fragments and evaluation of their fungicide and fungistatic activities
inferred← citeshttps://doi.org/10.1002/ardp.202300031openalex-snapshot
Investigation of selective retinoic acid receptor alpha antagonist ER‐50891 and related analogs for male contraception
inferred← citeshttps://doi.org/10.1002/ardp.202300187openalex-snapshot
Targeting Mycobacterium tuberculosis : Synthesis, in vitro and in silico evaluation of novel N 1 ‐(benzo[ d ]oxazol‐2‐yl)‐ N 4 ‐arylidine compounds
inferred← citeshttps://doi.org/10.1002/ardp.202300201openalex-snapshot
Synthesis and molecular docking simulation of new benzimidazole–thiazole hybrids as cholinesterase inhibitors
inferred← citeshttps://doi.org/10.1002/ardp.202300244openalex-snapshot
Novel hydrazone‐isatin derivatives as potential EGFR inhibitors: Synthesis and in vitro pharmacological profiling
inferred← citeshttps://doi.org/10.1002/ardp.202300320openalex-snapshot
Identification of novel sulfathiazole‐triazolo‐chalcone hybrids as VEGFR‐2/EGFR dual inhibitors with antiangiogenic activity and apoptotic induction
inferred← citeshttps://doi.org/10.1002/ardp.202300356openalex-snapshot
Design and synthesis of benzofuran‐ and naphthalene‐fused thiazinones as antimycobacterial agents
inferred← citeshttps://doi.org/10.1002/ardp.202300381openalex-snapshot
Synthesis of novel benzylamine antimycotics and evaluation of their antimycotic potency
inferred← citeshttps://doi.org/10.1002/ardp.202300383openalex-snapshot
Exploration of antiproliferative potential of modified triazole–benzohydrazone scaffold: Multitarget approach
inferred← citeshttps://doi.org/10.1002/ardp.202300424openalex-snapshot
Evaluation of in vitro SARS‐CoV‐2 inactivation by a new quaternary ammonium compound: Bromiphen bromide
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