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Halogen Bonding Hot Spots as a Constraint in Virtual Screening: A Case Study of 5‑HT7R

Journal of medicinal chemistry, 2024-08, Vol.67 (16), p.14007-14015

Kurczab, Rafał

2024

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

Molecules (Basel, Switzerland), 2019-12, Vol.25 (1), p.91

2019

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Halogen Bonding Hot Spots as a Constraint in Virtual Screening: A Case Study of 5-HT 7 R

Journal of medicinal chemistry, 2024-08, Vol.67 (16), p.14007-14015

Kurczab, Rafał

2024

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-08, Vol.114 (33), p.8581-8590

2010

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

Molecules (Basel, Switzerland), 2021-03, Vol.26 (6), p.1607

2021

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

Molecules (Basel, Switzerland), 2022-02, Vol.27 (3), p.1005

2022

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

Journal of medicinal chemistry, 2018-10, Vol.61 (19), p.8717-8733

2018

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The Pivotal Distinction between Antagonists' and Agonists' Binding into Dopamine D4 Receptor-MD and FMO/PIEDA Studies

International journal of molecular sciences, 2024-01, Vol.25 (2), p.746

2024

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From NMR to AI: Designing a Novel Chemical Representation to Enhance Machine Learning Predictions of Physicochemical Properties

Journal of chemical information and modeling, 2024-04, Vol.64 (8), p.3302-3321

2024

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

Journal of chemical information and modeling, 2018-11, Vol.58 (11), p.2224-2238

2018

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The synthesis of novel thioderivative chalcones and their influence on NF-κB, STAT3 and NRF2 signaling pathways in colorectal cancer cells

Scientific reports, 2022-09, Vol.12 (1), p.14915-17, Article 14915

2022

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Pharmacoprint: A Combination of a Pharmacophore Fingerprint and Artificial Intelligence as a Tool for Computer-Aided Drug Design

Journal of chemical information and modeling, 2021-10, Vol.61 (10), p.5054-5065

2021

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Isomeric Activity Cliffs-A Case Study for Fluorine Substitution of Aminergic G Protein-Coupled Receptor Ligands

Molecules (Basel, Switzerland), 2023-01, Vol.28 (2), p.490

2023

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

Acta crystallographica Section B, Structural science, crystal engineering and materials, 2017-04, Vol.73 (2), p.188-194

Kurczab, Rafał

2017

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

PloS one, 2017-04, Vol.12 (4), p.e0175410-e0175410

2017

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Honey differentiation with FTIR-ATR spectroscopy – Comparison with physicochemical parameters of a Polish honey sample set

Journal of food composition and analysis, 2024-06, Vol.130, p.106195, Article 106195

2024

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Mining anion-aromatic interactions in the Protein Data Bank

Chemical science (Cambridge), 2022-04, Vol.13 (14), p.3984-3998

2022

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2D SIFt: a matrix of ligand-receptor interactions

Journal of cheminformatics, 2021-09, Vol.13 (1), p.66-66, Article 66

2021

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Tuning the Biological Activity of PI3K δ Inhibitor by the Introduction of a Fluorine Atom Using the Computational Workflow

Molecules (Basel, Switzerland), 2023-04, Vol.28 (8), p.3531

2023

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Fast and Noninvasive Hair Test for Preliminary Diagnosis of Mood Disorders

Molecules (Basel, Switzerland), 2022-08, Vol.27 (16), p.5318

2022

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Spectroscopy as a useful tool for the identification of changes with time in post-mortem vitreous humor for forensic toxicology purposes

Monatshefte für Chemie, 2021-07, Vol.152 (7), p.745-755

2021

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Impact of the Substitution Pattern at the Basic Center and Geometry of the Amine Fragment on 5-HT6 and D3R Affinity in the 1H-Pyrrolo[3,2-c]quinoline Series

Molecules (Basel, Switzerland), 2023-01, Vol.28 (3), p.1096

2023

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

PloS one, 2016-06, Vol.11 (6), p.e0156986-e0156986

2016

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

Chemometrics and intelligent laboratory systems, 2013-10, Vol.128, p.89-100

2013

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New Strategy for Receptor-Based Pharmacophore Query Construction: A Case Study for 5‑HT7 Receptor Ligands

Journal of chemical information and modeling, 2013-12, Vol.53 (12), p.3233-3243

2013

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Halogen Bonding Hot Spots as a Constraint in Virtual Screening: A Case Study of 5‑HT7R

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

Halogen Bonding Hot Spots as a Constraint in Virtual Screening: A Case Study of 5-HT 7 R

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

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

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

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

The Pivotal Distinction between Antagonists' and Agonists' Binding into Dopamine D4 Receptor-MD and FMO/PIEDA Studies

From NMR to AI: Designing a Novel Chemical Representation to Enhance Machine Learning Predictions of Physicochemical Properties

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

The synthesis of novel thioderivative chalcones and their influence on NF-κB, STAT3 and NRF2 signaling pathways in colorectal cancer cells

Pharmacoprint: A Combination of a Pharmacophore Fingerprint and Artificial Intelligence as a Tool for Computer-Aided Drug Design

Isomeric Activity Cliffs-A Case Study for Fluorine Substitution of Aminergic G Protein-Coupled Receptor Ligands

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

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

Honey differentiation with FTIR-ATR spectroscopy – Comparison with physicochemical parameters of a Polish honey sample set

Mining anion-aromatic interactions in the Protein Data Bank

2D SIFt: a matrix of ligand-receptor interactions

Tuning the Biological Activity of PI3K δ Inhibitor by the Introduction of a Fluorine Atom Using the Computational Workflow

Fast and Noninvasive Hair Test for Preliminary Diagnosis of Mood Disorders

Spectroscopy as a useful tool for the identification of changes with time in post-mortem vitreous humor for forensic toxicology purposes

Impact of the Substitution Pattern at the Basic Center and Geometry of the Amine Fragment on 5-HT6 and D3R Affinity in the 1H-Pyrrolo[3,2-c]quinoline Series

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

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

New Strategy for Receptor-Based Pharmacophore Query Construction: A Case Study for 5‑HT7 Receptor Ligands

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