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Synthesis, antioxidant, antimicrobial and molecular docking evaluation of some newly 2-thiopyrimidines and thiopyrans using 1-cyclohexyl-3-(4-substituted-phenyl)prop-2-en-1-ones as precursors
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Dimethoxypyrimidines as Novel Herbicides. Part 1. Synthesis and Herbicidal Activity of Dimethoxyphenoxyphenoxypyrimidines and Analogues
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Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
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Quasi‐harmonic method for studying very low frequency modes in proteins
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The [4+2]‐Cycloaddition of α‐Nitrosoalkenes with Thiochalcones as a Prototype of Periselective Hetero‐Diels–Alder Reactions—Experimental and Computational Studies
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Synthesis and Antihypertensive Activity of Some Dihydropyrimidines.
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Thermolysis of Some Spirobenzopyran‐3′,2‐[1,3,4]oxadithiino[5,6‐c]benzopyran‐4′‐ones in the Presence of Some Homodienes and Crystallographic Studies of Some Adducts.
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UCSF Chimera—A visualization system for exploratory research and analysis
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AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
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Synthesis, Antioxidant, Antituomer Activities of Some New Thiazolopyrimidines, Pyrrolothiazolopyrimidines and Triazolopyrrolothiazolopyrimidines Derivatives
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Antibiotic resistance: The challenges and some emerging strategies for tackling a global menace
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Chalcones: Versatile intermediates in heterocyclic synthesis
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Very fast empirical prediction and rationalization of protein pK a values
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Collective motions in proteins: A covariance analysis of atomic fluctuations in molecular dynamics and normal mode simulations
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Principal Component Analysis: A Method for Determining the Essential Dynamics of Proteins
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Synthesis of novel heterocyclic compounds based on dialdehyde cellulose: characterization, antimicrobial, antitumor activity, molecular dynamics simulation and target identification
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Predicting Drug Disposition via Application of BCS: Transport/Absorption/ Elimination Interplay and Development of a Biopharmaceutics Drug Disposition Classification System
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Synthesis of newer piperidinyl chalcones and their anticancer activity in human cancer cell lines
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Induced Mutation Proves a Potential Target for TB Therapy: A Molecular Dynamics Study on LprG
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Solvent accessible surface area and excluded volume in proteins
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Chemotherapeutic agents XXV: synthesis and leishmanicidal activity of carbazolylpyrimidines
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
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Design, synthesis and biological evaluation of novel 5,6,7-trimethoxy-N-aryl-2-styrylquinolin-4-amines as potential anticancer agents and tubulin polymerization inhibitors
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Identification of quinoline-chalcones and heterocyclic chalcone-appended quinolines as broad-spectrum pharmacological agents
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Discovery of thiapyran-pyrimidine derivatives as potential EGFR inhibitors
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Synthesis and QSAR studies of pyrimido[4,5-d]pyrimidine-2,5-dione derivatives as potential antimicrobial agents
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Synthesis and biological evaluation of novel 2,4,5-substituted pyrimidine derivatives for anticancer activity
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CoMSIA and POM analyses of anti-malarial activity of synthetic prodiginines
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Molecular design, synthesis, and hypoglycemic and hypolipidemic activities of novel pyrimidine derivatives having thiazolidinedione
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Quinazoline–tyrphostin as a new class of antitumor agents, molecular properties prediction, synthesis and biological testing
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Antioxidant activities of Salvia miltiorrhiza and Panax notoginseng
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Automatic atom type and bond type perception in molecular mechanical calculations
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Synthesis and anti-histaminic activity of some novel pyrimidines
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Antimicrobial activity of some plant extracts against bacterial strains causing food poisoning diseases
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
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Improving the decision-making process in the structural modification of drug candidates: enhancing metabolic stability
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Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations
inferredcites →https://doi.org/10.1021/acs.jcim.8b00462openalex-extracted
GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features
inferredcites →https://doi.org/10.1021/acs.jmedchem.0c01120openalex-extracted
From Celecoxib to a Novel Class of Phosphodiesterase 5 Inhibitors: Trisubstituted Pyrazolines as Novel Phosphodiesterase 5 Inhibitors with Extremely High Potency and Phosphodiesterase Isozyme Selectivity
inferredcites →https://doi.org/10.1021/acs.orglett.2c03481openalex-extracted
Photoredox–Ni Dual Catalysis: Chelation-Free Hydroacylation of Terminal Alkynes
inferredcites →https://doi.org/10.1021/acsomega.3c01035openalex-extracted
Synthesis and Pharmacological Activities of Chalcone and Its Derivatives Bearing N -Heterocyclic Scaffolds: A Review
inferredcites →https://doi.org/10.1021/acsomega.3c02478openalex-extracted
Cyclization of Chalcone Derivatives: Design, Synthesis, In Silico Docking Study, and Biological Evaluation of New Quinazolin-2,4-diones Incorporating Five-, Six-, and Seven-Membered Ring Moieties as Potent Antibacterial Inhibitors
inferredcites →https://doi.org/10.1021/ar000033jopenalex-extracted
Calculating Structures and Free Energies of Complex Molecules: Combining Molecular Mechanics and Continuum Models
inferredcites →https://doi.org/10.1021/ci100275aopenalex-extracted
Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations
inferredcites →https://doi.org/10.1021/ci300425vopenalex-extracted
MM/GBSA Binding Energy Prediction on the PDBbind Data Set: Successes, Failures, and Directions for Further Improvement
inferredcites →https://doi.org/10.1021/ci4002475openalex-extracted
MMGBSA As a Tool To Understand the Binding Affinities of Filamin–Peptide Interactions
inferredcites →https://doi.org/10.1021/ci500161dopenalex-extracted
OriginPro 9.1: Scientific Data Analysis and Graphing Software—Software Review
inferredcites →https://doi.org/10.1021/ct400341popenalex-extracted
PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data
inferredcites →https://doi.org/10.1021/j100058a043openalex-extracted
Accurate Calculation of Hydration Free Energies Using Macroscopic Solvent Models
inferredcites →https://doi.org/10.1021/jm00189a009openalex-extracted
Antiallergy agents. 1. 1,6-Dihydro-6-oxo-2-phenylpyrimidine-5-carboxylic acids and esters
inferredcites →https://doi.org/10.1021/jm500463copenalex-extracted
Antibacterial Inhibitors of Gram-Positive Thymidylate Kinase: Structure–Activity Relationships and Chiral Preference of a New Hydrophobic Binding Region
inferredcites →https://doi.org/10.1021/jm500521nopenalex-extracted
Discovery and Optimization of 1,3,5-Trisubstituted Pyrazolines as Potent and Highly Selective Allosteric Inhibitors of Protein Kinase C-ζ
inferredcites →https://doi.org/10.1021/jm960402aopenalex-extracted
High-Resolution Crystal Structures of Human Cyclin-Dependent Kinase 2 with and without ATP: Bound Waters and Natural Ligand as Guides for Inhibitor Design
inferredcites →https://doi.org/10.1021/jo00415a036openalex-extracted
Chemistry of .alpha.,.beta.-unsaturated thione dimers. 1. Preparation of .alpha.,.beta.-unsaturated thione dimers and thermolysis of these dimers in the presence of acrylonitrile or acrylamide
inferredcites →https://doi.org/10.1021/jo01031a037openalex-extracted
Cyclization of Isothiocyanates as a Route to Phthalic and Homophthalic Acid Derivatives1,2
inferredcites →https://doi.org/10.1038/onc.2015.175openalex-extracted
Cyclin-dependent kinase 2 (CDK2) is a key mediator for EGF-induced cell transformation mediated through the ELK4/c-Fos signaling pathway
inferredcites →https://doi.org/10.1038/srep42717openalex-extracted
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
inferredcites →https://doi.org/10.1039/c8ra06844eopenalex-extracted
Effect of double mutations T790M/L858R on conformation and drug-resistant mechanism of epidermal growth factor receptor explored by molecular dynamics simulations
inferredcites →https://doi.org/10.1063/1.448118openalex-extracted
Molecular dynamics with coupling to an external bath
inferredcites →https://doi.org/10.1080/10426500701839882openalex-extracted
[4 + 2] Cycloaddition Reactions Involving 2-Arylmethylidene-1-thiooxoindan Intermediates and Antimicrobial Activity Evaluation of Some Products
inferredcites →https://doi.org/10.1080/15216540500138246openalex-extracted
Conservation of Eubacterial Replicases
inferredcites →https://doi.org/10.1080/17415993.2016.1230857openalex-extracted
Hetero-Diels–Alder reactions of hetaryl thiochalcones with acetylenic dienophiles
inferredcites →https://doi.org/10.1093/jac/dkf037openalex-extracted
Bicyclic pyrimidine nucleoside analogues (BCNAs) as highly selective and potent inhibitors of varicella-zoster virus replication
inferredcites →https://doi.org/10.1134/s107036321904025xopenalex-extracted
New Chalcone Derivatives with Schiff Base-Thiophene: Synthesis, Biological Activity, and Molecular Docking Studies
inferredcites →https://doi.org/10.1134/s1070363219090214openalex-extracted
Design, Synthesis, and Biological Activity of New Bis-1,2,3-triazole Derivatives Bearing Thiophene-Chalcone Moiety
inferredcites →https://doi.org/10.1186/1758-2946-1-15openalex-extracted
Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock
inferredcites →https://doi.org/10.1186/1758-2946-4-17openalex-extracted
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
inferredcites →https://doi.org/10.1186/s13065-018-0437-yopenalex-extracted
Heterocyclization of polarized system: synthesis, antioxidant and anti-inflammatory 4-(pyridin-3-yl)-6-(thiophen-2-yl) pyrimidine-2-thiol derivatives
inferredcites →https://doi.org/10.1371/journal.pone.0070681openalex-extracted
Molecular Dynamics Study of Zn(Aβ) and Zn(Aβ)2
inferredcites →https://doi.org/10.1371/journal.pone.0112419openalex-extracted
A Novel Approach of Dynamic Cross Correlation Analysis on Molecular Dynamics Simulations and Its Application to Ets1 Dimer–DNA Complex
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Notizen: Zur Reaktionsweise des Cyclopropenon-Systems.
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[4 + 2]-Cycloaddition Reactions Involving α-Oxo Thioketone Intermediates
inferredcites →https://doi.org/10.1515/znb-2006-1115openalex-extracted
Thermolysis of Some Spirobenzopyran-3’,2-[1,3,4]oxadithiino- [5,6-c]benzopyran-4’-ones in the Presence of Some Homodienes and Crystallographic Studies of Some Adducts
inferredcites →https://doi.org/10.1529/biophysj.107.114942openalex-extracted
Molecular Dynamics Simulations of Hemoglobin A in Different States and Bound to DPG: Effector-Linked Perturbation of Tertiary Conformations and HbA Concerted Dynamics
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Molecular dynamics simulations: advances and applications
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Thymidylate Kinase: An Old Topic Brings New Perspectives
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Chalcone Derivatives: Anti-inflammatory Potential and Molecular Targets Perspectives
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Therapeutic Intervention in Cancer by Isoliquiritigenin from Licorice: A Natural Antioxidant and Redox Regulator
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Thiazole–Chalcone Hybrids as Prospective Antitubercular and Antiproliferative Agents: Design, Synthesis, Biological, Molecular Docking Studies and In Silico ADME Evaluation
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