List of works - Rafał Kurczab

-Skatyltryptamines-Dual 5-HTR/DR Ligands with Antipsychotic and Procognitive Potential

scientific article published on 29 July 2021

11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.

scientific article (publication date: April 2016)

2-Aminoimidazole-based antagonists of the 5-HT6 receptor - A new concept in aminergic GPCR ligand design

scientific article published on 05 June 2019

2-Phenyl-1 H -pyrrole-3-carboxamide as a New Scaffold for Developing 5-HT 6 Receptor Inverse Agonists with Cognition-Enhancing Activity

scientific article published on 11 March 2021

7-Deacetyl-10-alkylthiocolchicine derivatives - new compounds with potent anticancer and fungicidal activity

scientific article published on 16 August 2018

A dual-acting 5-HT6 receptor inverse agonist/MAO-B inhibitor displays glioprotective and pro-cognitive properties

scientific article published on 22 August 2020

A multidimensional analysis of machine learning methods performance in the classification of bioactive compounds

article

Amino Acid Hot Spots of Halogen Bonding: A Combined Theoretical and Experimental Case Study of the 5-HT7 Receptor

scientific article published on 21 September 2018

An Algorithm to Identify Target-Selective Ligands - A Case Study of 5-HT7/5-HT1A Receptor Selectivity

scientific article

An exit beyond the pharmacophore model for 5-HT6R agents - a new strategy to gain dual 5-HT6/5-HT2A action for triazine derivatives with procognitive potential

scientific article published in April 2022

Antifungal, anticancer, and docking studies of colchiceine complexes with monovalent metal cation salts

scientific article published on 02 September 2019

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

scientific article published on 06 December 2019

Arylsulfonamide derivatives of (aryloxy)ethylpiperidines as selective 5-HT7 receptor antagonists and their psychotropic properties

Chlorine substituents and linker topology as factors of 5-HT6R activity for novel highly active 1,3,5-triazine derivatives with procognitive properties in vivo

scientific article published on 06 July 2020

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

scientific article published on 03 October 2018

Computer-aided insights into receptor-ligand interaction for novel 5-arylhydantoin derivatives as serotonin 5-HT7 receptor agents with antidepressant activity

scientific article published in February 2018

Data-Driven Analysis of Fluorination of Ligands of Aminergic G Protein Coupled Receptors

scientific article published on 8 November 2021

Design, synthesis, and biological evaluation of novel combretastatin A-4 thio derivatives as microtubule targeting agents.

scientific article published on 12 December 2017

Dual 5-HT6 and D3 Receptor Antagonists in a Group of 1H-Pyrrolo[3,2-c]quinolines with Neuroprotective and Procognitive Activity

scientific article published on 02 April 2019

Evaluation of different machine learning methods for ligand-based virtual screening.

scientific article published on 19 April 2011

Fingerprint-based consensus virtual screening towards structurally new 5-HT(6)R ligands

scientific article published on 24 March 2015

Fluorinated indole-imidazole conjugates: Selective orally bioavailable 5-HT7 receptor low-basicity agonists, potential neuropathic painkillers

scientific article published on 11 March 2019

Halogen bonding enhances activity in a series of dual 5-HT6/D2 ligands designed in a hybrid bioisostere generation/virtual screening protocol

scholarly article in RSC Advances, vol. 6 no. 60, 2016

How can fluorine directly and indirectly affect the hydrogen bonding in molecular systems? – A case study for monofluoroanilines

scientific article published in May 2021

Hydrogen Bonds with Fluorine in Ligand–Protein Complexes-the PDB Analysis and Energy Calculations

scientific article published on 2 February 2022

Identification of novel serotonin transporter compounds by virtual screening

scientific article published on 26 February 2014

Imidazopyridine-Based 5-HT 6 Receptor Neutral Antagonists: Impact of N 1 -Benzyl and N 1 -Phenylsulfonyl Fragments on Different Receptor Conformational States

scientific article published on 13 January 2021

Low-basicity 5-HT7 Receptor Agonists Synthesized Using the van Leusen Multicomponent Protocol

scientific article

Molecular mechanism of serotonin transporter inhibition elucidated by a new flexible docking protocol

scientific article

Mutual Support of Ligand- and Structure-Based Approaches—To What Extent We Can Optimize the Power of Predictive Model? Case Study of Opioid Receptors

scientific article published on 14 March 2021

N-Alkylated arylsulfonamides of (aryloxy)ethyl piperidines: 5-HT(7) receptor selectivity versus multireceptor profile.

scientific article published on 30 November 2015

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

scientific article published on 27 December 2016

New strategy for receptor-based pharmacophore query construction: a case study for 5-HT₇ receptor ligands

scientific article

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

scientific article published on 29 March 2017

ONIOM and FMO-EDA study of metabotropic glutamate receptor 1: Quantum insights into the allosteric binding site

Overcoming undesirable hERG affinity by incorporating fluorine atoms: A case of MAO-B inhibitors derived from 1 H-pyrrolo-[3,2-c]quinolines

scientific article published in June 2022

Pyrroloquinoline scaffold-based 5-HT 6 R ligands: Synthesis, quantum chemical and molecular dynamic studies, and influence of nitrogen atom position in the scaffold on affinity

scientific article published on 23 May 2018

Recognition of repulsive and attractive regions of selected serotonin receptor binding site using FMO-EDA approach

scientific article published on 06 April 2019

Role of Staple Molecules in the Formation of S···S Contact in Thioamides: Experimental Charge Density and Theoretical Studies

scientific article published on 30 October 2019

Salt Bridge in Ligand–Protein Complexes—Systematic Theoretical and Statistical Investigations

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

scientific article

Structural determinants influencing halogen bonding: a case study on azinesulfonamide analogs of aripiprazole as 5-HT1A, 5-HT7, and D2 receptor ligands.

scientific article

Structure–activity relationships and molecular modeling studies of novel arylpiperazinylalkyl 2-benzoxazolones and 2-benzothiazolones as 5-HT7 and 5-HT1A receptor ligands

scientific article published on 07 August 2014

Synthesis and anticancer activity evaluation of a quinoline-based 1,2,3-triazoles

Synthesis and computer-aided SAR studies for derivatives of phenoxyalkyl-1,3,5-triazine as the new potent ligands for serotonin receptors 5-HT6

scientific article published on 10 June 2019

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

scientific article published on 26 November 2018

Synthesis, 15N NMR spectra and GIAO calculated data of the seven positional isomers of 15N-labeled N,N-dimethylsulfamoylquinoline

Synthesis, molecular docking study, and evaluation of the antiproliferative action of a new group of propargylthio- and propargylselenoquinolines

The Effect of Carboxamide/Sulfonamide Replacement in Arylpiperazinylalkyl Derivatives on Activity to Serotonin and Dopamine Receptors

scientific article

The Significance of Halogen Bonding in Ligand-Receptor Interactions: The Lesson Learned from Molecular Dynamic Simulations of the D4 Receptor

scientific article published on 25 December 2019

The computer-aided discovery of novel family of the 5-HT6 serotonin receptor ligands among derivatives of 4-benzyl-1,3,5-triazine

scientific article published on 13 April 2017

The development and validation of a novel virtual screening cascade protocol to identify potential serotonin 5-HT(7)R antagonists

scientific article published on 6 March 2010

The evaluation of QM/MM-driven molecular docking combined with MM/GBSA calculations as a halogen-bond scoring strategy

scientific article published on 14 March 2017

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.

scientific article published on 4 May 2017

The influence of hashed fingerprints density on the machine learning methods performance.

scientific article published on 22 March 2013

The influence of negative training set size on machine learning-based virtual screening

scientific article

The influence of the inactives subset generation on the performance of machine learning methods

scientific article

The influence of the negative-positive ratio and screening database size on the performance of machine learning-based virtual screening.

scientific article published on 6 April 2017

The influence of training actives/inactives ratio on machine learning performance

scholarly article by Rafał Kurczab et al published 2013 in Journal of Cheminformatics

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

scientific article

The role of aryl-topology in balancing between selective and dual 5-HTR/5-HT actions of 3,5-substituted hydantoins

scientific article published on 08 May 2018

The salt bridge in ligand-protein complexes - systematic theoretical and statistical investigations

Theoretical Analysis of the Resonance Assisted Hydrogen Bond Based on the Combined Extended Transition State Method and Natural Orbitals for Chemical Valence Scheme†

article

Theoretical Investigations on Interactions of Arylsulphonyl Indazole Derivatives as Potential Ligands of VEGFR2 Kinase ⬇️

scientific article published on 07 July 2020

Theoretical and spectroscopic studies of vibrational spectra of hydrogen bonds in molecular crystal of β-oxalic acid

article

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).

scientific article published on 28 May 2010

Towards new 5-HT7 antagonists among arylsulfonamide derivatives of (aryloxy)ethyl-alkyl amines: Multiobjective based design, synthesis, and antidepressant and anxiolytic properties.

scientific article published on 30 November 2015

Towards novel 5-HT7versus 5-HT1A receptor ligands among LCAPs with cyclic amino acid amide fragments: design, synthesis, and antidepressant properties. Part II.

scientific article published on 24 December 2014

Virtual screening-driven discovery of dual 5-HT6/5-HT2A receptor ligands with pro-cognitive properties

scientific article published on 07 November 2019

List of works by Rafał Kurczab

-Skatyltryptamines-Dual 5-HTR/DR Ligands with Antipsychotic and Procognitive Potential

11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.

2-Aminoimidazole-based antagonists of the 5-HT6 receptor - A new concept in aminergic GPCR ligand design

2-Phenyl-1 H -pyrrole-3-carboxamide as a New Scaffold for Developing 5-HT 6 Receptor Inverse Agonists with Cognition-Enhancing Activity

7-Deacetyl-10-alkylthiocolchicine derivatives - new compounds with potent anticancer and fungicidal activity

A dual-acting 5-HT6 receptor inverse agonist/MAO-B inhibitor displays glioprotective and pro-cognitive properties

A multidimensional analysis of machine learning methods performance in the classification of bioactive compounds

Amino Acid Hot Spots of Halogen Bonding: A Combined Theoretical and Experimental Case Study of the 5-HT7 Receptor

An Algorithm to Identify Target-Selective Ligands - A Case Study of 5-HT7/5-HT1A Receptor Selectivity

An exit beyond the pharmacophore model for 5-HT6R agents - a new strategy to gain dual 5-HT6/5-HT2A action for triazine derivatives with procognitive potential

Antifungal, anticancer, and docking studies of colchiceine complexes with monovalent metal cation salts

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

Arylsulfonamide derivatives of (aryloxy)ethylpiperidines as selective 5-HT7 receptor antagonists and their psychotropic properties

Chlorine substituents and linker topology as factors of 5-HT6R activity for novel highly active 1,3,5-triazine derivatives with procognitive properties in vivo

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

Computer-aided insights into receptor-ligand interaction for novel 5-arylhydantoin derivatives as serotonin 5-HT7 receptor agents with antidepressant activity

Data-Driven Analysis of Fluorination of Ligands of Aminergic G Protein Coupled Receptors

Design, synthesis, and biological evaluation of novel combretastatin A-4 thio derivatives as microtubule targeting agents.

Dual 5-HT6 and D3 Receptor Antagonists in a Group of 1H-Pyrrolo[3,2-c]quinolines with Neuroprotective and Procognitive Activity

Evaluation of different machine learning methods for ligand-based virtual screening.

Fingerprint-based consensus virtual screening towards structurally new 5-HT(6)R ligands

Fluorinated indole-imidazole conjugates: Selective orally bioavailable 5-HT7 receptor low-basicity agonists, potential neuropathic painkillers

Halogen bonding enhances activity in a series of dual 5-HT6/D2 ligands designed in a hybrid bioisostere generation/virtual screening protocol

How can fluorine directly and indirectly affect the hydrogen bonding in molecular systems? – A case study for monofluoroanilines

Hydrogen Bonds with Fluorine in Ligand–Protein Complexes-the PDB Analysis and Energy Calculations

Identification of novel serotonin transporter compounds by virtual screening

Imidazopyridine-Based 5-HT 6 Receptor Neutral Antagonists: Impact of N 1 -Benzyl and N 1 -Phenylsulfonyl Fragments on Different Receptor Conformational States

Low-basicity 5-HT7 Receptor Agonists Synthesized Using the van Leusen Multicomponent Protocol

Molecular mechanism of serotonin transporter inhibition elucidated by a new flexible docking protocol

Mutual Support of Ligand- and Structure-Based Approaches—To What Extent We Can Optimize the Power of Predictive Model? Case Study of Opioid Receptors

N-Alkylated arylsulfonamides of (aryloxy)ethyl piperidines: 5-HT(7) receptor selectivity versus multireceptor profile.

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

New strategy for receptor-based pharmacophore query construction: a case study for 5-HT₇ receptor ligands

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

ONIOM and FMO-EDA study of metabotropic glutamate receptor 1: Quantum insights into the allosteric binding site

Overcoming undesirable hERG affinity by incorporating fluorine atoms: A case of MAO-B inhibitors derived from 1 H-pyrrolo-[3,2-c]quinolines

Pyrroloquinoline scaffold-based 5-HT 6 R ligands: Synthesis, quantum chemical and molecular dynamic studies, and influence of nitrogen atom position in the scaffold on affinity

Recognition of repulsive and attractive regions of selected serotonin receptor binding site using FMO-EDA approach

Role of Staple Molecules in the Formation of S···S Contact in Thioamides: Experimental Charge Density and Theoretical Studies

Salt Bridge in Ligand–Protein Complexes—Systematic Theoretical and Statistical Investigations

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

Structural determinants influencing halogen bonding: a case study on azinesulfonamide analogs of aripiprazole as 5-HT1A, 5-HT7, and D2 receptor ligands.

Structure–activity relationships and molecular modeling studies of novel arylpiperazinylalkyl 2-benzoxazolones and 2-benzothiazolones as 5-HT7 and 5-HT1A receptor ligands

Synthesis and anticancer activity evaluation of a quinoline-based 1,2,3-triazoles

Synthesis and computer-aided SAR studies for derivatives of phenoxyalkyl-1,3,5-triazine as the new potent ligands for serotonin receptors 5-HT6

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

Synthesis, 15N NMR spectra and GIAO calculated data of the seven positional isomers of 15N-labeled N,N-dimethylsulfamoylquinoline

Synthesis, molecular docking study, and evaluation of the antiproliferative action of a new group of propargylthio- and propargylselenoquinolines

The Effect of Carboxamide/Sulfonamide Replacement in Arylpiperazinylalkyl Derivatives on Activity to Serotonin and Dopamine Receptors

The Significance of Halogen Bonding in Ligand-Receptor Interactions: The Lesson Learned from Molecular Dynamic Simulations of the D4 Receptor

The computer-aided discovery of novel family of the 5-HT6 serotonin receptor ligands among derivatives of 4-benzyl-1,3,5-triazine

The development and validation of a novel virtual screening cascade protocol to identify potential serotonin 5-HT(7)R antagonists

The evaluation of QM/MM-driven molecular docking combined with MM/GBSA calculations as a halogen-bond scoring strategy

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 influence of hashed fingerprints density on the machine learning methods performance.

The influence of negative training set size on machine learning-based virtual screening

The influence of the inactives subset generation on the performance of machine learning methods

The influence of the negative-positive ratio and screening database size on the performance of machine learning-based virtual screening.

The influence of training actives/inactives ratio on machine learning performance

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 role of aryl-topology in balancing between selective and dual 5-HTR/5-HT actions of 3,5-substituted hydantoins

The salt bridge in ligand-protein complexes - systematic theoretical and statistical investigations

Theoretical Analysis of the Resonance Assisted Hydrogen Bond Based on the Combined Extended Transition State Method and Natural Orbitals for Chemical Valence Scheme†

Theoretical Investigations on Interactions of Arylsulphonyl Indazole Derivatives as Potential Ligands of VEGFR2 Kinase ⬇️

Theoretical and spectroscopic studies of vibrational spectra of hydrogen bonds in molecular crystal of β-oxalic acid

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).

Towards new 5-HT7 antagonists among arylsulfonamide derivatives of (aryloxy)ethyl-alkyl amines: Multiobjective based design, synthesis, and antidepressant and anxiolytic properties.

Towards novel 5-HT7versus 5-HT1A receptor ligands among LCAPs with cyclic amino acid amide fragments: design, synthesis, and antidepressant properties. Part II.

Virtual screening-driven discovery of dual 5-HT6/5-HT2A receptor ligands with pro-cognitive properties