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Presentation of a Structurally Diverse and Commercially Available Drug Data Set forCorrelation and Benchmarking Studies
Common Pharmacophores for Uncharged Human Ether-a-go-go-Related Gene (hERG) Blockers
Benchmarking Sets for Molecular Docking
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4,5-Dihydroxypyrimidine Carboxamides andN-Alkyl-5-hydroxypyrimidinone CarboxamidesAre Potent, Selective HIV Integrase Inhibitorswith Good Pharmacokinetic Profiles inPreclinical Species
Antitumor Activity of Substituted E-3-(3,4,5-Trimethoxybenzylidene)-1,3-dihydroindol-2-ones
Improved Therapeutic Efficacy of Doxorubicin through Conjugation with a Novel Peptide DrugDelivery Technology (Vectocell)
Crystal Structures of Human Adenosine Kinase Inhibitor Complexes Reveal Two DistinctBinding Modes
Matched Molecular Pairs as a Guide in the Optimization of Pharmaceutical Properties; a Studyof Aqueous Solubility, Plasma Protein Binding and Oral Exposure
Three-Dimensional Quantitative Structure−Activity Relationships of ATP-Sensitive Potassium(KATP) Channel Openers Belonging to the 3-Alkylamino-4H-1,2,4-benzo- and3-Alkylamino-4H-1,2,4-pyridothiadiazine 1,1-Dioxide Families
Multitarget-Directed Drug Design Strategy: A Novel Molecule Designed To Block EpidermalGrowth Factor Receptor (EGFR) andTo Exert Proapoptotic Effects
Extremely Potent Orally ActiveBenzo[g]quinoline Analogue of the Dopaminergic Prodrug: 1-Propyl-trans-2,3,4,4a,5,7,8,9,10,10a-decahydro-1H-benzo-[g]quinolin-6-one.
Bisphosphonate Inhibition of Phosphoglycerate Kinase: Quantitative Structure−ActivityRelationship and Pharmacophore Modeling Investigation
Structure−Activity Relationships for Cytotoxic Ruthenium(II) Arene Complexes ContainingN,N-, N,O-, and O,O-Chelating Ligands
Small-Molecule Inhibitors of Histone Acetyltransferase Activity: Identification and BiologicalProperties
Further Insight into the DNA Recognition Mechanism of Trabectedin from the DifferentialAffinity of Its Demethylated Analogue Ecteinascidin ET729 for the Triplet DNA Binding SiteCGA
Bridging Chemical and Biological Space: “Target Fishing” Using 2D and 3D MolecularDescriptors
Binding of 13-Amidohuprines to Acetylcholinesterase: Exploring the Ligand-InducedConformational Change of the Gly117-Gly118 Peptide Bond in the Oxyanion Hole
7-Aroyl-aminoindoline-1-sulfonamides as a NovelClass of Potent Antitubulin Agents
5-Pyrrolidinylsulfonyl Isatins as a Potential Tool for the Molecular Imaging of Caspases inApoptosis
In Silico-Guided Target Identification of a Scaffold-Focused Library: 1,3,5-Triazepan-2,6-diones as Novel Phospholipase A2 Inhibitors
Discovery of S-(2-Guanidylethyl)-isothiourea(VUF 8430) as a Potent Nonimidazole HistamineH4 Receptor Agonist
Do Structurally Similar Ligands Bind in a Similar Fashion?
Receptor-Based Pharmacophores for Serotonin 5-HT7R AntagonistsImplications to Selectivity
trans-2,3-Dihydroxy-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquinoline: Synthesis,Resolution, and Preliminary Pharmacological Characterization of a New Dopamine D1Receptor Full Agonist
Identification of Small Molecule Agonists of theOrphan Nuclear Receptors Liver ReceptorHomolog-1 and Steroidogenic Factor-1
Comparison of Proposed Putative Active Conformations of Myelin Basic Protein Epitope 87−99Linear Altered Peptide Ligands by Spectroscopic and Modelling Studies: The Role of Positions91 and 96 in T-Cell Receptor Activation
Dirhodium(II,II) Complexes: Molecular Characteristics that Affect in Vitro Activity
Novel Selective Orally Active CRTH2 Antagonistsfor Allergic Inflammation Developed from inSilico Derived Hits
Synthesis from Caffeine of a Mixed N-Heterocyclic Carbene−Silver Acetate Complex Activeagainst Resistant Respiratory Pathogens
2-Aminothiazole as a Novel Kinase Inhibitor Template. Structure−Activity Relationship Studiestoward the Discovery of N-(2-Chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl)]-2-methyl-4-pyrimidinyl]amino)]-1,3-thiazole-5-carboxamide(Dasatinib, BMS-354825) as a Potent pan-Src Kinase Inhibitor
Design, Synthesis, and Biological Evaluation of New Cyclic Melanotropin Peptide AnaloguesSelective for the Human Melanocortin-4 Receptor
From Natural Products to Bioorganic Chemistry. What's Next?
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