359 results on '"Kurczab, Rafał"'
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52. A multidimensional analysis of machine learning methods performance in the classification of bioactive compounds
53. Tuning the Biological Activity of PI3K δ Inhibitor by the Introduction of a Fluorine Atom Using the Computational Workflow.
54. 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
55. Synthesis, 15N NMR spectra and GIAO calculated data of the seven positional isomers of 15N-labeled N,N-dimethylsulfamoylquinoline
56. Molecular mechanism of serotonin transporter inhibition elucidated by a new flexible docking protocol
57. The influence of negative training set size on machine learning-based virtual screening
58. Hydrogen Bonds with Fluorine in Ligand–Protein Complexes-the PDB Analysis and Energy Calculations
59. Mining anion–aromatic interactions in the Protein Data Bank
60. Synthesis, molecular docking study, and evaluation of the antiproliferative action of a new group of propargylthio- and propargylselenoquinolines
61. Impact of the Substitution Pattern at the Basic Center and Geometry of the Amine Fragment on 5-HT 6 and D 3 R Affinity in the 1 H -Pyrrolo[3,2- c ]quinoline Series.
62. The influence of the inactives subset generation on the performance of machine learning methods
63. Theoretical and spectroscopic studies of vibrational spectra of hydrogen bonds in molecular crystal of β-oxalic acid
64. Data-Driven Analysis of Fluorination of Ligands of Aminergic G Protein Coupled Receptors
65. Machine-learning-based module for the design of polypharmacological drugs
66. Pharmacoprint: A Combination of a Pharmacophore Fingerprint and Artificial Intelligence as a Tool for Computer-Aided Drug Design
67. Structure-Based Design and Optimization of FPPQ, a Dual-Acting 5-HT3 and 5-HT6 Receptor Antagonist with Antipsychotic and Procognitive Properties
68. Influence of Fluorine Substitution on Nonbonding Interactions in Selected Para‐Halogeno Anilines
69. N-Skatyltryptamines—Dual 5-HT6R/D2R Ligands with Antipsychotic and Procognitive Potential
70. Additional file 1 of 2D SIFt: a matrix of ligand-receptor interactions
71. 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)
72. Mutual Support of Ligand- and Structure-Based Approaches—To What Extent We Can Optimize the Power of Predictive Model? Case Study of Opioid Receptors
73. 2-Phenyl-1H-pyrrole-3-carboxamide as a New Scaffold for Developing 5-HT6 Receptor Inverse Agonists with Cognition-Enhancing Activity
74. Imidazopyridine-Based 5-HT6 Receptor Neutral Antagonists: Impact of N1-Benzyl and N1-Phenylsulfonyl Fragments on Different Receptor Conformational States
75. Theoretical Investigations on Interactions of Arylsulphonyl Indazole Derivatives as Potential Ligands of VEGFR2 Kinase
76. The Significance of Halogen Bonding in Ligand–Receptor Interactions: The Lesson Learned from Molecular Dynamic Simulations of the D4 Receptor
77. Are the Hydantoin-1,3,5-triazine 5-HT6R Ligands a Hope to a Find New Procognitive and Anti-Obesity Drug? Considerations Based on Primary In Vivo Assays and ADME-Tox Profile In Vitro
78. 2-Aminoimidazole-based antagonists of the 5-HT6 receptor - A new concept in aminergic GPCR ligand design
79. Dual $5-HT_6$ and $D_3$ receptor antagonists in a group of 1H-pyrrolo[3,2-c]quinolines with neuroprotective and procognitive activity
80. Role of Staple Molecules in the Formation of S···S Contact in Thioamides: Experimental Charge Density and Theoretical Studies
81. Polypharmacology – a challenge for current drug design approaches
82. Antifungal, anticancer, and docking studies of colchiceine complexes with monovalent metal cation salts
83. Dual 5-HT6 and D3 Receptor Antagonists in a Group of 1H-Pyrrolo[3,2-c]quinolines with Neuroprotective and Procognitive Activity
84. Synthesis and computer-aided analysis of the role of linker for novel ligands of the 5-HT6 serotonin receptor among substituted 1,3,5-triazinylpiperazines
85. How to find a needle in a haystack? The application of in silico methods in searching of potentially new PAM of mGluR III
86. Structure-Based Design and Optimization of FPPQ, a Dual-Acting 5-HT3and 5-HT6Receptor Antagonist with Antipsychotic and Procognitive Properties
87. Imidazopyridine-Based 5‑HT6 Receptor Neutral Antagonists: Impact of N1‑Benzyl and N1‑Phenylsulfonyl Fragments on Different Receptor Conformational States.
88. The influence of dihydroxyacetone (DHA) contained in the self-tanning lotions with human skin : spectroscopic and theoretical studies
89. The influence of hashed fingerprints density on the machine learning methods performance
90. The influence of training actives/inactives ratio on machine learning performance
91. Salt Bridge in Ligand–Protein Complexes—Systematic Theoretical and Statistical Investigations
92. Computer-Aided Studies for Novel Arylhydantoin 1,3,5-Triazine Derivatives as 5-HT6 Serotonin Receptor Ligands with Antidepressive-Like, Anxiolytic and Antiobesity Action In Vivo
93. Amino Acid Hot Spots of Halogen Bonding: A Combined Theoretical and Experimental Case Study of the 5-HT7 Receptor
94. Assessment of poultry eggs freshness using FTIR spectroscopy combined with HCA and PCA methods
95. ONIOM and FMO-EDA study of metabotropic glutamate receptor 1: Quantum insights into the allosteric binding site
96. Computer-aided insights into receptor-ligand interaction for novel 5-arylhydantoin derivatives as serotonin 5-HT 7 receptor agents with antidepressant activity
97. 7-Deacetyl-10-alkylthiocolchicine derivatives – new compounds with potent anticancer and fungicidal activity
98. The role of aryl-topology in balancing between selective and dual 5-HT7R/5-HT1Aactions of 3,5-substituted hydantoins
99. The searching of novel PAM of mGluR III by Virtual Screening of commercial chemical databases
100. Fingerprint-based consensus virtual screening towards structurally new 5-HT6R ligands
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