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Predictions of Colloidal Molecular Aggregation Using AI/ML Models

ACS omega, 2024-07, Vol.9 (26), p.28691-28706

2024

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Comparison of acetylcholine receptor interactions of the marine toxins, 13-desmethylspirolide C and gymnodimine

Neuropharmacology, 2012-06, Vol.62 (7), p.2238-2249

2012

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Application of artificial intelligence and machine learning techniques to the analysis of dynamic protein sequences

Proteins, structure, function, and bioinformatics, 2024-10, Vol.92 (10), p.1234-1241

2024

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Comparative Study on the Use of Docking and Bayesian Categorization To Predict Ligand Binding to Nicotinic Acetylcholine Receptors (nAChRs) Subtypes

Journal of chemical information and modeling, 2013-12, Vol.53 (12), p.3212-3222

2013

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3D Molecular Descriptors Important for Clinical Success

Journal of chemical information and modeling, 2013-02, Vol.53 (2), p.327-342

2013

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Discovery of (2S,3R)‑N‑[2-(Pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]oct-3-yl]benzo[b]furan-2-carboxamide (TC-5619), a Selective α7 Nicotinic Acetylcholine Receptor Agonist, for the Treatment of Cognitive Disorders

Journal of medicinal chemistry, 2012-11, Vol.55 (22), p.9793-9809

2012

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Computational studies of novel carbonyl-containing diazabicyclic ligands interacting with α4β2 nicotinic acetylcholine receptor (nAChR) reveal alternative binding modes

Bioorganic & medicinal chemistry letters, 2013-09, Vol.23 (18), p.5105-5113

2013

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Novel nicotinic acetylcholine receptor agonists containing carbonyl moiety as a hydrogen bond acceptor

Bioorganic & medicinal chemistry letters, 2013-07, Vol.23 (13), p.3927-3934

2013

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QM-polarized ligand docking accurately predicts the trend in binding affinity of a series of arylmethylene quinuclidine-like derivatives at the α4β2 and α3β4 nicotinic acetylcholine receptors (nAChRs)

Bioorganic & medicinal chemistry letters, 2013-09, Vol.23 (17), p.4842-4847

2013

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Identification and pharmacological characterization of 3,6-diazabicyclo[3.1.1]heptane-3-carboxamides as novel ligands for the α4β2 and α6/α3β2β3 nicotinic acetylcholine receptors (nAChRs)

European journal of medicinal chemistry, 2014-10, Vol.86, p.60-74

2014

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Discovery of novel alpha 7 nicotinic acetylcholine receptor ligands via pharmacophoric and docking studies of benzylidene anabaseine analogs

Bioorganic & medicinal chemistry letters, 2012-01, Vol.22 (2), p.1179-1186

2012

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Discovery of novel α7 nicotinic acetylcholine receptor ligands via pharmacophoric and docking studies of benzylidene anabaseine analogs

Bioorganic & medicinal chemistry letters, 2012-01, Vol.22 (2), p.1179-1186

2012

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Docking studies of benzylidene anabaseine interactions with α7 nicotinic acetylcholine receptor (nAChR) and acetylcholine binding proteins (AChBPs): Application to the design of related α7 selective ligands

European journal of medicinal chemistry, 2011-11, Vol.46 (11), p.5625-5635

2011

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Pharmacological properties and predicted binding mode of arylmethylene quinuclidine-like derivatives at the α3β4 nicotinic acetylcholine receptor (nAChR)

Bioorganic & medicinal chemistry letters, 2013-03, Vol.23 (5), p.1450-1455

2013

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Predicting ligand binding affinity: A comparative study on the use of docking vs. Bayesian categorization and random forest recursive partitioning

Medicinal chemistry (Sunnyvale, Calif.), 2014, Vol.4 (12)

Kombo, David C

2014

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Theoretical Studies of Hydrogen Abstraction from 2-Propanol by OH Radical

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1997-01, Vol.101 (5), p.926-936

1997

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Ligand-based QSAR modeling of neuronal nicotinic receptor data and its impact on drug design

Biochemical pharmacology, 2011-10, Vol.82 (8), p.1027-1028

2011

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Molecular dynamics simulation reveals sequence-intrinsic and protein-induced geometrical features of the OL1 DNA operator

Biopolymers, 2001-10, Vol.59 (4), p.205-225

2001

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One nanosecond molecular dynamics simulation of the N-terminal domain of the λ repressor protein

Biopolymers, 2000-06, Vol.53 (7), p.596-605

2000

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Molecular dynamics simulation accurately predicts the experimentally-observed distributions of the (C, N, O) protein atoms around water molecules and sodium ions

Proteins, structure, function, and bioinformatics, 2000-05, Vol.39 (3), p.212-215

2000

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Calculation of the Affinity of the λ Repressor-Operator Complex Based on Free Energy Component Analysis

Molecular simulation, 2002-01, Vol.28 (1-2), p.187-211

2002

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Computational analysis of variants of the operator binding domain of the bacteriophage ? repressor

International journal of quantum chemistry, 1999, Vol.75 (3), p.313-325

1999

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Computational analysis of variants of the operator binding domain of the bacteriophage λ repressor

International journal of quantum chemistry, 1999, Vol.75 (3), p.313-325

1999

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Computer-aided Discrimination between Active and Inactive Mutants of the N-terminal Domain of the Bacteriophage λ Repressor

Journal of molecular biology, 1996-03, Vol.256 (3), p.517-532

1996

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Effects on protein structure and function of replacing tryptophan with 5-hydroxytryptophan: single-tryptophan mutants of the N-terminal domain of the bacteriophage lambda repressor

Journal of protein chemistry, 1996-01, Vol.15 (1), p.77-86

1996

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Predictions of Colloidal Molecular Aggregation Using AI/ML Models

Comparison of acetylcholine receptor interactions of the marine toxins, 13-desmethylspirolide C and gymnodimine

Application of artificial intelligence and machine learning techniques to the analysis of dynamic protein sequences

Comparative Study on the Use of Docking and Bayesian Categorization To Predict Ligand Binding to Nicotinic Acetylcholine Receptors (nAChRs) Subtypes

3D Molecular Descriptors Important for Clinical Success

Discovery of (2S,3R)‑N‑[2-(Pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]oct-3-yl]benzo[b]furan-2-carboxamide (TC-5619), a Selective α7 Nicotinic Acetylcholine Receptor Agonist, for the Treatment of Cognitive Disorders

Computational studies of novel carbonyl-containing diazabicyclic ligands interacting with α4β2 nicotinic acetylcholine receptor (nAChR) reveal alternative binding modes

Novel nicotinic acetylcholine receptor agonists containing carbonyl moiety as a hydrogen bond acceptor

QM-polarized ligand docking accurately predicts the trend in binding affinity of a series of arylmethylene quinuclidine-like derivatives at the α4β2 and α3β4 nicotinic acetylcholine receptors (nAChRs)

Identification and pharmacological characterization of 3,6-diazabicyclo[3.1.1]heptane-3-carboxamides as novel ligands for the α4β2 and α6/α3β2β3 nicotinic acetylcholine receptors (nAChRs)

Discovery of novel alpha 7 nicotinic acetylcholine receptor ligands via pharmacophoric and docking studies of benzylidene anabaseine analogs

Discovery of novel α7 nicotinic acetylcholine receptor ligands via pharmacophoric and docking studies of benzylidene anabaseine analogs

Docking studies of benzylidene anabaseine interactions with α7 nicotinic acetylcholine receptor (nAChR) and acetylcholine binding proteins (AChBPs): Application to the design of related α7 selective ligands

Pharmacological properties and predicted binding mode of arylmethylene quinuclidine-like derivatives at the α3β4 nicotinic acetylcholine receptor (nAChR)

Predicting ligand binding affinity: A comparative study on the use of docking vs. Bayesian categorization and random forest recursive partitioning

Theoretical Studies of Hydrogen Abstraction from 2-Propanol by OH Radical

Ligand-based QSAR modeling of neuronal nicotinic receptor data and its impact on drug design

Molecular dynamics simulation reveals sequence-intrinsic and protein-induced geometrical features of the OL1 DNA operator

One nanosecond molecular dynamics simulation of the N-terminal domain of the λ repressor protein

Molecular dynamics simulation accurately predicts the experimentally-observed distributions of the (C, N, O) protein atoms around water molecules and sodium ions

Calculation of the Affinity of the λ Repressor-Operator Complex Based on Free Energy Component Analysis

Computational analysis of variants of the operator binding domain of the bacteriophage ? repressor

Computational analysis of variants of the operator binding domain of the bacteriophage λ repressor

Computer-aided Discrimination between Active and Inactive Mutants of the N-terminal Domain of the Bacteriophage λ Repressor

Effects on protein structure and function of replacing tryptophan with 5-hydroxytryptophan: single-tryptophan mutants of the N-terminal domain of the bacteriophage lambda repressor

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