Lista de obras - Marc C Nicklaus - Dominio Público Uruguay

A new approach to radial basis function approximation and its application to QSAR.

artículo científico publicado en 2014

Acylsulfonamide-containing PTP1B inhibitors designed to mimic an enzyme-bound water of hydration

artículo científico publicado en 2003

Adenosine deaminase prefers a distinct sugar ring conformation for binding and catalysis: kinetic and structural studies

artículo científico publicado en 2000

An optimized protein kinase C activating diacylglycerol combining high binding affinity (Ki) with reduced lipophilicity (log P).

artículo científico publicado en 2001

Antiretroviral agents as inhibitors of both human immunodeficiency virus type 1 integrase and protease.

artículo científico publicado en 1996

Application of azide-alkyne cycloaddition 'click chemistry' for the synthesis of Grb2 SH2 domain-binding macrocycles

artículo científico publicado en 2006

Authentic HIV-1 Integrase Inhibitors ⬇️

artículo científico publicado el 1 de julio de 2010

Biotinylated biphenyl ketone-containing 2,4-dioxobutanoic acids designed as HIV-1 integrase photoaffinity ligands

artículo científico publicado en 2006

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

artículo científico publicado en 2016

Characterizing the Covalent Targets of a Small Molecule Inhibitor of the Lysine Acetyltransferase P300.

artículo científico publicado en 2015

Combining docking with pharmacophore filtering for improved virtual screening

artículo científico publicado en 2009

Comparison of nine programs predicting pK(a) values of pharmaceutical substances

artículo científico publicado en 2009

Comparison of the NCI open database with seven large chemical structural databases.

artículo científico publicado en 2001

Computational chemistry on commodity-type computers

artículo científico publicado en 1998

Computational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and software

artículo científico publicado en 2012

Computational tools and resources for metabolism-related property predictions. 2. Application to prediction of half-life time in human liver microsomes

artículo científico publicado en 2012

Computer tools in the discovery of HIV-1 integrase inhibitors

artículo científico publicado en 2010

Computer-aided design and discovery of protein-protein interaction inhibitors as agents for anti-HIV therapy

artículo científico publicado en 2014

Conformational changes of small molecules binding to proteins

artículo científico publicado en 1995

Conformational energy range of ligands in protein crystal structures: The difficult quest for accurate understanding

artículo científico publicado en 2017

Conformationally constrained analogues of diacylglycerol (DAG). 23. Hydrophobic ligand-protein interactions versus ligand-lipid interactions of DAG-lactones with protein kinase C (PK-C).

artículo científico publicado en 2004

Conformationally constrained analogues of diacylglycerol (DAG). 25. Exploration of the sn-1 and sn-2 carbonyl functionality reveals the essential role of the sn-1 carbonyl at the lipid interface in the binding of DAG-lactones to protein kinase C

artículo científico publicado en 2005

Conformationally constrained analogues of diacylglycerol. 18. The incorporation of a hydroxamate moiety into diacylglycerol-lactones reduces lipophilicity and helps discriminate between sn-1 and sn-2 binding modes to protein kinase C (PK-C). Implica

artículo científico publicado en 2001

Conformationally locked nucleoside analogues. Synthesis of dideoxycarbocyclic nucleoside analogues structurally related to neplanocin C

scientific article published on 01 September 1994

Conformationally restricted nucleosides. The reaction of adenosine deaminase with substrates built on a bicyclo[3.1.0]hexane template

artículo científico publicado en 1999

Corrigendum to “Inhibitors of human tyrosyl-DNA phospodiesterase (hTdp1) developed by virtual screening using ligand-based pharmacophores” [Bioorg. Med. Chem. 18 (2010) 182–189]

scientific article published on 01 March 2010

Depsides and depsidones as inhibitors of HIV-1 integrase: discovery of novel inhibitors through 3D database searching.

artículo científico publicado en 1997

Design and synthesis of conformationally constrained Grb2 SH2 domain binding peptides employing alpha-methylphenylalanyl based phosphotyrosyl mimetics

artículo científico publicado en 2005

Differential binding modes of diacylglycerol (DAG) and DAG lactones to protein kinase C (PK-C).

artículo científico publicado en 2003

Discovery of HIV-1 integrase inhibitors by pharmacophore searching.

artículo científico

Discovery of a novel hybrid from finasteride and epristeride as 5α-reductase inhibitor

artículo científico publicado en 2010

Discovery of novel, non-peptide HIV-1 protease inhibitors by pharmacophore searching.

artículo científico

Discovery of thioether-bridged cyclic pentapeptides binding to Grb2-SH2 domain with high affinity

artículo científico publicado en 2009

Effects of Tyrphostins, Protein Kinase Inhibitors, on Human Immunodeficiency Virus Type 1 Integrase ⬇️

artículo científico publicado el 21 de noviembre de 1995

Enumeration of ring-chain tautomers based on SMIRKS rules

artículo científico publicado en 2014

Evaluation of macrocyclic Grb2 SH2 domain-binding peptide mimetics prepared by ring-closing metathesis of C-terminal allylglycines with an N-terminal beta-vinyl-substituted phosphotyrosyl mimetic

artículo científico publicado en 2005

Evidence that sequence homologous region in LRAT-like proteins possesses anti-proliferative activity and DNA binding properties: translational implications and mechanism of action

artículo científico publicado en 2005

Examination of acylated 4-aminopiperidine-4-carboxylic acid residues in the phosphotyrosyl+1 position of Grb2 SH2 domain-binding tripeptides

artículo científico publicado en 2007

Excitations, optical absorption spectra, and optical excitonic gaps of heterofullerenes. I. C60, C59N+, and C48N12: theory and experiment

artículo científico publicado en 2004

Experimental and Chemoinformatics Study of Tautomerism in a Database of Commercially Available Screening Samples

artículo científico publicado en 2016

Experimental and structural evidence that herpes 1 kinase and cellular DNA polymerase(s) discriminate on the basis of sugar pucker

artículo científico publicado en 2004

Exploration of Ultralarge Compound Collections for Drug Discovery

artículo científico publicado en 2022

Exploring Potential Binding Modes of Small Drug-like Molecules to the Polo-Box Domain of Human Polo-like Kinase 1.

artículo científico publicado en 2010

How to Achieve Better Results Using PASS-Based Virtual Screening: Case Study for Kinase Inhibitors

artículo científico publicado en 2018

Identification of HIV-1 integrase inhibitors via three-dimensional database searching using ASV and HIV-1 integrases as targets.

artículo científico publicado en 2000

Identification of Shc Src homology 2 domain-binding peptoid-peptide hybrids

artículo científico publicado en 2009

Inhibition of (cytosine C5)-methyltransferase by oligonucleotides containing flexible (cyclopentane) and conformationally constrained (bicyclo[3.1.0]hexane) abasic sites.

artículo científico publicado en 2001

Inhibitors for the hepatitis C virus RNA polymerase explored by SAR with advanced machine learning methods.

artículo científico publicado en 2013

Inhibitors of human tyrosyl-DNA phospodiesterase (hTdp1) developed by virtual screening using ligand-based pharmacophores

artículo científico publicado en 2009

Interactions of conformationally biased north and south 2'-fluoro-2', 3'-dideoxynucleoside 5'-triphosphates with the active site of HIV-1 reverse transcriptase.

artículo científico publicado en 2000

Internet resources integrating many small-molecule databases.

artículo científico

Macrophilone A: Structure Elucidation, Total Synthesis, and Functional Evaluation of a Biologically Active Iminoquinone from the Marine Hydroid Macrorhynchia philippina

artículo científico publicado en 2017

Mass spectrometric analysis of the HIV-1 integrase-pyridoxal 5'-phosphate complex reveals a new binding site for a nucleotide inhibitor.

artículo científico publicado en 2004

Metabolic Regulation of Histone Acetyltransferases by Endogenous Acyl-CoA Cofactors

artículo científico publicado en 2015

Metal-dependent inhibition of HIV-1 integrase by beta-diketo acids and resistance of the soluble double-mutant (F185K/C280S).

artículo científico publicado en 2003

Model of full-length HIV-1 integrase complexed with viral DNA as template for anti-HIV drug design.

artículo científico publicado en 2004

Molecular modeling in the discovery of drug leads

artículo científico publicado en 1996

Mutation of a conserved serine residue in a quinolone-resistant type II topoisomerase alters the enzyme-DNA and drug interactions.

artículo científico publicado en 1999

National Cancer Institute Drug Information System 3D database.

artículo científico publicado en 1994

Novel HIV-1 Integrase Inhibitor Development by Virtual Screening Based on QSAR Models

artículo científico publicado en 2015

Optical structure recognition software to recover chemical information: OSRA, an open source solution

artículo científico publicado en 2009

Outcome of the First wwPDB/CCDC/D3R Ligand Validation Workshop

artículo científico publicado en 2016

PASS biological activity spectrum predictions in the enhanced open NCI database browser

artículo científico publicado en 2003

PDB ligand conformational energies calculated quantum-mechanically

artículo científico publicado en 2012

PROSIT: pseudo-rotational online service and interactive tool, applied to a conformational survey of nucleosides and nucleotides.

artículo científico publicado en 2004

Pharmacophores in Drug Design and Discovery ⬇️

artículo científico publicado el 1 de enero de 1998

Polo-box domain: a versatile mediator of polo-like kinase function

artículo científico publicado en 2010

Potent Grb2-SH2 domain antagonists not relying on phosphotyrosine mimics

artículo científico publicado en 2003

Probing the hras-1Y i-motif with small molecules

scientific article published on 05 October 2018

Prosit, an online service to calculate pseudorotational parameters of nucleosides and nucleotides

artículo científico publicado en 2005

Protein kinase C. Modeling of the binding site and prediction of binding constants

scientific article published on 01 April 1994

QSAR Modeling Using Large-Scale Databases: Case Study for HIV-1 Reverse Transcriptase Inhibitors

artículo científico

QSAR modeling of imbalanced high-throughput screening data in PubChem

artículo científico publicado en 2014

QSAR of conformationally flexible molecules: comparative molecular field analysis of protein-tyrosine kinase inhibitors

scientific article published on 01 October 1992

ReactionCode: format for reaction searching, analysis, classification, transform, and encoding/decoding

scientific article published on 03 December 2020

SAVI, in silico generation of billions of easily synthesizable compounds through expert-system type rules

artículo científico publicado en 2020

Sagnac experiment with electrons: Observation of the rotational phase shift of electron waves in vacuum

scientific article published on 01 July 1993

Sculpting the bicyclo[3.1.0]hexane template of carbocyclic nucleosides to improve recognition by herpes thymidine kinase

scientific article published on 24 April 2007

Small nonphosphorylated Grb2-SH2 domain antagonists evaluated by surface plasmon resonance technology

artículo científico publicado en 2005

Software and resources for computational medicinal chemistry

artículo científico publicado en 2011

Structural and functional analyses of minimal phosphopeptides targeting the polo-box domain of polo-like kinase 1

artículo científico publicado en 2009

Structural basis for a non-phosphorus-containing cyclic peptide binding to Grb2-SH2 domain with high affinity

artículo científico publicado en 2003

Structure activity of 3-aryl-1,3-diketo-containing compounds as HIV-1 integrase inhibitors.

artículo científico publicado en 2002

Structure, stability, and NMR properties of lower fullerenes C38-C50 and azafullerene C44N6

scientific article published on 01 May 2005

Structure-based design of potent Grb2-SH2 domain antagonists not relying on phosphotyrosine mimics

artículo científico publicado en 2006

Structure-based design of thioether-bridged cyclic phosphopeptides binding to Grb2-SH2 domain

artículo científico publicado en 2003

Synthesis and conformational analysis of a locked analogue of carbovir built on a bicyclo[3.1.0]hex-2-enyl template

artículo científico publicado en 2003

Synthesis, anti-cancer screening and tyrosyl-DNA phosphodiesterase 1 (Tdp1) inhibition activity of novel piperidinyl sulfamides

artículo científico publicado en 2017

Tautomer Database: A Comprehensive Resource for Tautomerism Analyses

artículo científico publicado en 2020

Tautomerism and magnesium chelation of HIV-1 integrase inhibitors: a theoretical study.

artículo científico publicado en 2010

Tautomerism of Warfarin: Combined Chemoinformatics, Quantum Chemical, and NMR Investigation

scientific article published on 25 September 2015

Therapeutic Antibodies to Ganglioside GD2 Evolved from Highly Selective Germline Antibodies.

artículo científico publicado en 2017

Total synthesis and biological evaluation of largazole and derivatives with promising selectivity for cancers cells

artículo científico publicado en 2010

Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2

artículo científico publicado en 2020

Use of computer graphics in drug design.

artículo científico publicado en 1993

Utilization of a common pathway for the synthesis of high affinity macrocyclic Grb2 SH2 domain-binding peptide mimetics that differ in the configuration at one ring junction

artículo científico publicado en 2005

Utilization of a nitrobenzoxadiazole (NBD) fluorophore in the design of a Grb2 SH2 domain-binding peptide mimetic

artículo científico publicado en 2005

Virtual screening application of a model of full-length HIV-1 integrase complexed with viral DNA

artículo científico publicado en 2007

Virtual screening using ligand-based pharmacophores for inhibitors of human tyrosyl-DNA phospodiesterase (hTdp1)

scientific article published on 02 March 2010

Wien filter: A wave-packet-shifting device for restoring longitudinal coherence in charged-matter-wave interferometers

[Discovering new antiretroviral compounds in "Big Data" chemical space of the SAVI library]

artículo científico publicado en 2019

Lista de obras de Marc C Nicklaus

A new approach to radial basis function approximation and its application to QSAR.

Acylsulfonamide-containing PTP1B inhibitors designed to mimic an enzyme-bound water of hydration

Adenosine deaminase prefers a distinct sugar ring conformation for binding and catalysis: kinetic and structural studies

An optimized protein kinase C activating diacylglycerol combining high binding affinity (Ki) with reduced lipophilicity (log P).

Antiretroviral agents as inhibitors of both human immunodeficiency virus type 1 integrase and protease.

Application of azide-alkyne cycloaddition 'click chemistry' for the synthesis of Grb2 SH2 domain-binding macrocycles

Authentic HIV-1 Integrase Inhibitors ⬇️

Biotinylated biphenyl ketone-containing 2,4-dioxobutanoic acids designed as HIV-1 integrase photoaffinity ligands

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

Characterizing the Covalent Targets of a Small Molecule Inhibitor of the Lysine Acetyltransferase P300.

Combining docking with pharmacophore filtering for improved virtual screening

Comparison of nine programs predicting pK(a) values of pharmaceutical substances

Comparison of the NCI open database with seven large chemical structural databases.

Computational chemistry on commodity-type computers

Computational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and software

Computational tools and resources for metabolism-related property predictions. 2. Application to prediction of half-life time in human liver microsomes

Computer tools in the discovery of HIV-1 integrase inhibitors

Computer-aided design and discovery of protein-protein interaction inhibitors as agents for anti-HIV therapy

Conformational changes of small molecules binding to proteins

Conformational energy range of ligands in protein crystal structures: The difficult quest for accurate understanding

Conformationally constrained analogues of diacylglycerol (DAG). 23. Hydrophobic ligand-protein interactions versus ligand-lipid interactions of DAG-lactones with protein kinase C (PK-C).

Conformationally constrained analogues of diacylglycerol (DAG). 25. Exploration of the sn-1 and sn-2 carbonyl functionality reveals the essential role of the sn-1 carbonyl at the lipid interface in the binding of DAG-lactones to protein kinase C

Conformationally constrained analogues of diacylglycerol. 18. The incorporation of a hydroxamate moiety into diacylglycerol-lactones reduces lipophilicity and helps discriminate between sn-1 and sn-2 binding modes to protein kinase C (PK-C). Implica

Conformationally locked nucleoside analogues. Synthesis of dideoxycarbocyclic nucleoside analogues structurally related to neplanocin C

Conformationally restricted nucleosides. The reaction of adenosine deaminase with substrates built on a bicyclo[3.1.0]hexane template

Corrigendum to “Inhibitors of human tyrosyl-DNA phospodiesterase (hTdp1) developed by virtual screening using ligand-based pharmacophores” [Bioorg. Med. Chem. 18 (2010) 182–189]

Depsides and depsidones as inhibitors of HIV-1 integrase: discovery of novel inhibitors through 3D database searching.

Design and synthesis of conformationally constrained Grb2 SH2 domain binding peptides employing alpha-methylphenylalanyl based phosphotyrosyl mimetics

Differential binding modes of diacylglycerol (DAG) and DAG lactones to protein kinase C (PK-C).

Discovery of HIV-1 integrase inhibitors by pharmacophore searching.

Discovery of a novel hybrid from finasteride and epristeride as 5α-reductase inhibitor

Discovery of novel, non-peptide HIV-1 protease inhibitors by pharmacophore searching.

Discovery of thioether-bridged cyclic pentapeptides binding to Grb2-SH2 domain with high affinity

Effects of Tyrphostins, Protein Kinase Inhibitors, on Human Immunodeficiency Virus Type 1 Integrase ⬇️

Enumeration of ring-chain tautomers based on SMIRKS rules

Evaluation of macrocyclic Grb2 SH2 domain-binding peptide mimetics prepared by ring-closing metathesis of C-terminal allylglycines with an N-terminal beta-vinyl-substituted phosphotyrosyl mimetic

Evidence that sequence homologous region in LRAT-like proteins possesses anti-proliferative activity and DNA binding properties: translational implications and mechanism of action

Examination of acylated 4-aminopiperidine-4-carboxylic acid residues in the phosphotyrosyl+1 position of Grb2 SH2 domain-binding tripeptides

Excitations, optical absorption spectra, and optical excitonic gaps of heterofullerenes. I. C60, C59N+, and C48N12: theory and experiment

Experimental and Chemoinformatics Study of Tautomerism in a Database of Commercially Available Screening Samples

Experimental and structural evidence that herpes 1 kinase and cellular DNA polymerase(s) discriminate on the basis of sugar pucker

Exploration of Ultralarge Compound Collections for Drug Discovery

Exploring Potential Binding Modes of Small Drug-like Molecules to the Polo-Box Domain of Human Polo-like Kinase 1.

How to Achieve Better Results Using PASS-Based Virtual Screening: Case Study for Kinase Inhibitors

Identification of HIV-1 integrase inhibitors via three-dimensional database searching using ASV and HIV-1 integrases as targets.

Identification of Shc Src homology 2 domain-binding peptoid-peptide hybrids

Inhibition of (cytosine C5)-methyltransferase by oligonucleotides containing flexible (cyclopentane) and conformationally constrained (bicyclo[3.1.0]hexane) abasic sites.

Inhibitors for the hepatitis C virus RNA polymerase explored by SAR with advanced machine learning methods.

Inhibitors of human tyrosyl-DNA phospodiesterase (hTdp1) developed by virtual screening using ligand-based pharmacophores

Interactions of conformationally biased north and south 2'-fluoro-2', 3'-dideoxynucleoside 5'-triphosphates with the active site of HIV-1 reverse transcriptase.

Internet resources integrating many small-molecule databases.

Macrophilone A: Structure Elucidation, Total Synthesis, and Functional Evaluation of a Biologically Active Iminoquinone from the Marine Hydroid Macrorhynchia philippina

Mass spectrometric analysis of the HIV-1 integrase-pyridoxal 5'-phosphate complex reveals a new binding site for a nucleotide inhibitor.

Metabolic Regulation of Histone Acetyltransferases by Endogenous Acyl-CoA Cofactors

Metal-dependent inhibition of HIV-1 integrase by beta-diketo acids and resistance of the soluble double-mutant (F185K/C280S).

Model of full-length HIV-1 integrase complexed with viral DNA as template for anti-HIV drug design.

Molecular modeling in the discovery of drug leads

Mutation of a conserved serine residue in a quinolone-resistant type II topoisomerase alters the enzyme-DNA and drug interactions.

National Cancer Institute Drug Information System 3D database.

Novel HIV-1 Integrase Inhibitor Development by Virtual Screening Based on QSAR Models

Optical structure recognition software to recover chemical information: OSRA, an open source solution

Outcome of the First wwPDB/CCDC/D3R Ligand Validation Workshop

PASS biological activity spectrum predictions in the enhanced open NCI database browser

PDB ligand conformational energies calculated quantum-mechanically

PROSIT: pseudo-rotational online service and interactive tool, applied to a conformational survey of nucleosides and nucleotides.

Pharmacophores in Drug Design and Discovery ⬇️

Polo-box domain: a versatile mediator of polo-like kinase function

Potent Grb2-SH2 domain antagonists not relying on phosphotyrosine mimics

Probing the hras-1Y i-motif with small molecules

Prosit, an online service to calculate pseudorotational parameters of nucleosides and nucleotides

Protein kinase C. Modeling of the binding site and prediction of binding constants

QSAR Modeling Using Large-Scale Databases: Case Study for HIV-1 Reverse Transcriptase Inhibitors

QSAR modeling of imbalanced high-throughput screening data in PubChem

QSAR of conformationally flexible molecules: comparative molecular field analysis of protein-tyrosine kinase inhibitors

ReactionCode: format for reaction searching, analysis, classification, transform, and encoding/decoding

SAVI, in silico generation of billions of easily synthesizable compounds through expert-system type rules

Sagnac experiment with electrons: Observation of the rotational phase shift of electron waves in vacuum

Sculpting the bicyclo[3.1.0]hexane template of carbocyclic nucleosides to improve recognition by herpes thymidine kinase

Small nonphosphorylated Grb2-SH2 domain antagonists evaluated by surface plasmon resonance technology