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Low-basicity 5-HT7 Receptor Agonists Synthesized Using the van Leusen Multicomponent ProtocolThe influence of negative training set size on machine learning-based virtual screening.The multiobjective based design, synthesis and evaluation of the arylsulfonamide/amide derivatives of aryloxyethyl- and arylthioethyl- piperidines and pyrrolidines as a novel class of potent 5-HT₇ receptor antagonists.The influence of the inactives subset generation on the performance of machine learning methodsNew strategy for receptor-based pharmacophore query construction: a case study for 5-HT₇ receptor ligands.Solid-supported synthesis, molecular modeling, and biological activity of long-chain arylpiperazine derivatives with cyclic amino acid amide fragments as 5-HT(7) and 5-HT(1A) receptor ligands.Towards novel 5-HT7versus 5-HT1A receptor ligands among LCAPs with cyclic amino acid amide fragments: design, synthesis, and antidepressant properties. Part II.Towards new 5-HT7 antagonists among arylsulfonamide derivatives of (aryloxy)ethyl-alkyl amines: Multiobjective based design, synthesis, and antidepressant and anxiolytic properties.Molecular mechanism of serotonin transporter inhibition elucidated by a new flexible docking protocol.An Algorithm to Identify Target-Selective Ligands - A Case Study of 5-HT7/5-HT1A Receptor Selectivity.Identification of novel serotonin transporter compounds by virtual screening.The influence of the negative-positive ratio and screening database size on the performance of machine learning-based virtual screening.Theoretical description of hydrogen bonding in oxalic acid dimer and trimer based on the combined extended-transition-state energy decomposition analysis and natural orbitals for chemical valence (ETS-NOCV).The development and validation of a novel virtual screening cascade protocol to identify potential serotonin 5-HT(7)R antagonists.The impact of the halogen bonding on D2 and 5-HT1A/5-HT7 receptor activity of azinesulfonamides of 4-[(2-ethyl)piperidinyl-1-yl]phenylpiperazines with antipsychotic and antidepressant properties.The evaluation of QM/MM-driven molecular docking combined with MM/GBSA calculations as a halogen-bond scoring strategy.Novel 5-HT7R antagonists, arylsulfonamide derivatives of (aryloxy)propyl piperidines: Add-on effect to the antidepressant activity of SSRI and DRI, and pro-cognitive profile.N-Alkylated arylsulfonamides of (aryloxy)ethyl piperidines: 5-HT(7) receptor selectivity versus multireceptor profile.The Effect of Carboxamide/Sulfonamide Replacement in Arylpiperazinylalkyl Derivatives on Activity to Serotonin and Dopamine Receptors.Design, synthesis, and biological evaluation of novel combretastatin A-4 thio derivatives as microtubule targeting agents.Evaluation of different machine learning methods for ligand-based virtual screening.Computer-aided insights into receptor-ligand interaction for novel 5-arylhydantoin derivatives as serotonin 5-HT7 receptor agents with antidepressant activity.The computer-aided discovery of novel family of the 5-HT6 serotonin receptor ligands among derivatives of 4-benzyl-1,3,5-triazine.New N- and O-arylpiperazinylalkyl pyrimidines and 2-methylquinazolines derivatives as 5-HT7 and 5-HT1A receptor ligands: Synthesis, structure-activity relationships, and molecular modeling studies.Fingerprint-based consensus virtual screening towards structurally new 5-HT(6)R ligands.Structural determinants influencing halogen bonding: a case study on azinesulfonamide analogs of aripiprazole as 5-HT1A, 5-HT7, and D2 receptor ligands.Halogen bonding enhances activity in a series of dual 5-HT6/D2 ligands designed in a hybrid bioisostere generation/virtual screening protocolArylsulfonamide derivatives of (aryloxy)ethylpiperidines as selective 5-HT7 receptor antagonists and their psychotropic propertiesStructure–activity relationships and molecular modeling studies of novel arylpiperazinylalkyl 2-benzoxazolones and 2-benzothiazolones as 5-HT7 and 5-HT1A receptor ligandsSynthesis, molecular docking study, and evaluation of the antiproliferative action of a new group of propargylthio- and propargylselenoquinolinesA multidimensional analysis of machine learning methods performance in the classification of bioactive compoundsSynthesis, 15N NMR spectra and GIAO calculated data of the seven positional isomers of 15N-labeled N,N-dimethylsulfamoylquinolineTheoretical Analysis of the Resonance Assisted Hydrogen Bond Based on the Combined Extended Transition State Method and Natural Orbitals for Chemical Valence Scheme†Theoretical and spectroscopic studies of vibrational spectra of hydrogen bonds in molecular crystal of β-oxalic acidComputer-Aided Studies for Novel Arylhydantoin 1,3,5-Triazine Derivatives as 5-HT₆ Serotonin Receptor Ligands with Antidepressive-Like, Anxiolytic and Antiobesity Action In Vivo7-Deacetyl-10-alkylthiocolchicine derivatives - new compounds with potent anticancer and fungicidal activityAmino Acid Hot Spots of Halogen Bonding: A Combined Theoretical and Experimental Case Study of the 5-HT7 ReceptorPyrroloquinoline scaffold-based 5-HT 6 R ligands: Synthesis, quantum chemical and molecular dynamic studies, and influence of nitrogen atom position in the scaffold on affinityThe role of aryl-topology in balancing between selective and dual 5-HTR/5-HT actions of 3,5-substituted hydantoinsDual 5-HT6 and D3 Receptor Antagonists in a Group of 1H-Pyrrolo[3,2-c]quinolines with Neuroprotective and Procognitive Activity
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Pools onderzoeker
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