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Functionalization of two-dimensional 1T'-ReS2 with surface ligands for use as a photocatalyst in the hydrogen evolution reaction: a first-principles calculation study

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Phys. Chem. Chem. Phys., 2020, 22,9415-9423
DOI: 10.1039/D0CP01016B, Paper
Jing Pan, Wannian Zhang, Xiaoyong Xu, Jingguo Hu
Surface functionalization with polar ligands to tune band edges of two-dimensional 1T'-ReS2 and enhance its photocatalytic activity for hydrogen production.
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Intra-octahedral distortion on lamellar potassium niobate K4Nb6O17: a periodic DFT study of structural, electronic and vibrational properties

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01581D, Paper
Juliana Kelly D. Souza, Thiago M. Duarte, Iêda Maria Garcia dos Santos, Júlio Ricardo Sambrano, Ary da Silva Maia, Anderson dos Reis Albuquerque
DFT calculation applied to K4Nb6O17 allowed to identify and correlate its electronic and vibrational properties with [NbO6] intraoctahedral distortion.
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Identifying the role of excess electrons and holes for initiating the photocatalytic dissociation of methanol on a TiO2(110) surface

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00332H, Paper
Fengdu Yu, Ziyu Hu
As a prototype for the catalytic oxidation of organic contaminants, photocatalytic methanol dissociation on rutile TiO2(110) has drawn much attention, but its reaction mechanism remains elusive.
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Comment on “Pressure enhancement in carbon nanopores: a major confinement effect” by Y. Long, J. C. Palmer, B. Coasne, M. Śliwinska-Bartkowiak and K. E. Gubbins, Phys. Chem. Chem. Phys., 2011, 13, 17163

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Phys. Chem. Chem. Phys., 2020, 22,9824-9825
DOI: 10.1039/C9CP02890K, Comment
David van Dijk
A standard thermodynamic interpretation unambiguously explains the observed properties of fluids confined in pores, while a “pressure enhancement” effect emerges only from calculations in which particular choices are selected from an arbitrary set.
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Reply to the ‘Comment on “Pressure enhancement in carbon nanopores: a major confinement effect”’ by D. van Dijk, Phys. Chem. Chem. Phys., 2020, 22, DOI: 10.1039/C9CP02890K

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Phys. Chem. Chem. Phys., 2020, 22,9826-9830
DOI: 10.1039/C9CP04289J, Comment
Yun Long, Jeremy C. Palmer, Benoit Coasne, Kaihang Shi, Małgorzata Śliwińska-Bartkowiak, Keith E. Gubbins
By calculating the unique effective tangential pressure and discussing recent evidence from experiment and simulations, we show that the high pressure and strong compression in adsorbed layers for wetting systems on carbon are significant.
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Morphology–Transport Relationships for SBA-15 and KIT-6 Ordered Mesoporous Silicas

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01861A, Paper
Janika Hochstrasser, Artur Svidrytski, Alexandra Höltzel, Tatiana Priamushko, Freddy Kleitz, Wu Wang, Christian Kuebel, Ulrich Tallarek
Quantitative morphology–transport relationships are derived for ordered mesoporous silicas through direct numerical simulation of hindered diffusion in realistic geometrical models of the pore space obtained from physical reconstruction by electron...
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Active stereo-control of the Cl + CH4(ν3 = 1) reaction: a three-dimensional perspective

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01502D, Paper
Huilin Pan, Kopin Liu
Reactivity dependency on the collisional geometry in a reaction with a spherical-top reactant.
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Kinetics of 1H-13C multiple-contact cross-polarization as a powerful tool to determine the structure and dynamics of complex materials : application to graphene oxide

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00454E, Paper
Jesus Raya, Alberto Bianco, Jerome Hirschinger
Hartmann-Hahn cross-polarization (HHCP) is the most widely used solid-state NMR technique to enhance the magnetization of dilute spins from abundant spins. Furthermore, as the kinetics of CP depends on dipolar...
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Analysis of the electronic delocalization in some B12's isoelectronic analogues doped with beryllium and/or carbon

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01844A, Paper
Rafael Islas, Diego Inostroza, David Arias-Olivares, Bernardo Antonio Zúñiga Gutiérrez, Jordi Poater, Miquel Solà
In the current work, a new family of isoelectronic analogues to B12 is reported. The construction of this family was performed through the isoelectronic substitution principle to generate species such...
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[ASAP] Bifunctional Phosphine Ligand-Enabled Gold(I)-Catalyzed O-Nucleophilic Addition of <italic toggle="yes">N</italic>-Hydroxybenzo[1,2,3]-triazin-4(3<italic toggle="yes">H</italic>)-ones to Alkynes Followed

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Published On :: Wed, 29 Apr 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00471


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[ASAP] Oxidative Cyclization of <italic toggle="yes">o</italic>-(1-Hydroxy-2-alkynyl)-<italic toggle="yes">N</italic>-tosylanilides for the Synthesis of 4-Quinolones

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Published On :: Mon, 04 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00245


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[ASAP] Further Insight into the Castagnoli–Cushman-type Synthesis of 1,4,6-Trisubstituted 1,6-Dihydropyridin-2-(3<italic toggle="yes">H</italic>)-ones from 3-Arylglutaconic Acid Anhydrides

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Published On :: Mon, 04 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00836


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[ASAP] The Synthesis of Functionalized 3-Aryl- and 3-Heteroaryloxazolidin-2-ones and Tetrahydro-3-aryl-1,3-oxazin-2-ones via the Iodocyclocarbamation Reaction: Access to Privileged Chemical Structures and Scope and Limitations of the Method

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Published On :: Tue, 05 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.9b03400


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[ASAP] Acylphloroglucinol Derivatives with a Tricyclo-[4.4.1.1<sup>1,4</sup>] Dodecane Skeleton from <italic toggle="yes">Garcinia bracteata</italic> Fruits

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Published On :: Wed, 06 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00637


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[ASAP] Accessing Dihydro-1,2-oxazine via Cloke–Wilson-Type Annulation of Cyclopropyl Carbonyls: Application toward the Diastereoselective Synthesis of Pyrrolo[1,2-<italic toggle="yes">b</italic>][1,2]oxazine

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Published On :: Thu, 07 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00531


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[ASAP] Application of Pyridinium 1,4-Zwitterionic Thiolates: Synthesis of Benzopyridothiazepines and Benzothiophenes

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Published On :: Thu, 07 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00374


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[ASAP] Synthesis of Branched Monodisperse Oligoethylene Glycols and <sup>19</sup>F MRI-Traceable Biomaterials through Reductive Dimerization of Azides

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Published On :: Thu, 07 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00331


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A high-throughput targeted metabolomics method for the quantification of 104 non-polar metabolites in cholesterol, eicosanoid, and phospholipid metabolism: application in the study of a CCl4-induced liver injury mouse model

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Analyst, 2020, Advance Article
DOI: 10.1039/D0AN00385A, Paper
Mengqi Jia, Zhangxiao Peng, Kaige Yang, Changqing Su, Yan Wang, Chao Yan
Experimental workflow of 104 non-polar metabolites in cholesterol, eicosanoid, and phospholipid metabolisms analysis using UPLC-QqQ-MS.
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An ultrasensitive electrochemiluminescence aptasensor for the detection of diethylstilbestrol based on the enhancing mechanism of the metal–organic framework NH2-MIL-125(Ti) in a 3,4,9,10-perylenetetracarboxylic acid/K2S2O8 system

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Analyst, 2020, 145,3306-3312
DOI: 10.1039/D0AN00212G, Paper
Jingxian Li, Xueling Shan, Ding Jiang, Zhidong Chen
A novel electrochemiluminescence (ECL) aptasensor based on PTCA/NH2-MIL-125 for the determination of diethylstilbestrol.
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Rapid detection of 21 β-lactams using an immunochromatographic assay based on the mutant BlaR-CTD protein from Bacillus Licheniformis

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Analyst, 2020, 145,3257-3265
DOI: 10.1039/D0AN00421A, Paper
Yue Li, Xinxin Xu, Liqiang Liu, Hua Kuang, Liguang Xu, Chuanlai Xu
In this study, a gold immunochromatographic assay (GICA) based on a penicillin receptor protein (PBP) is proposed to simultaneously detect penicillin, cephalosporin, and carbapenem antibiotics in milk and chicken.
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Driving Force to Detect Alzheimer's Disease Biomarkers: The Application Of A Thioflavine T@Er-MOF Ratiometric Fluorescent Sensor for Smart Detection of Presenilin 1, amyloid β-protein and Acetyl Choline

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Analyst, 2020, Accepted Manuscript
DOI: 10.1039/D0AN00440E, Paper
Xing Ze Wang, jing du, Nannan Xiao, Yan Zhang, Ling Fei, Jed D. LaCoste, Zhuo Huang, Qian wang, Xin Rui Wang, Bin Ding
Currently, the highly sensitive detection of Alzheimer's Disease (AD) biomarkers, namely presenilin 1, amyloid β-protein (Aβ), and acetylcholine (ACh), are vital to helping us prevent and diagnose AD. In this...
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Naked-Eye Sensing of Phytic Acid at Sub-Nanomolar Level in 100% Water Medium by Charge Transfer Complex Derived from off-the-shelf Ingredients

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Analyst, 2020, Accepted Manuscript
DOI: 10.1039/D0AN00671H, Paper
Nilanjan Dey
Naked-eye sensing of phytic acid, one of the most abundant antinutrients, was achieved in 100% water medium using charge transfer complex, comprised of pyranine and methyl viologen. Since both the...
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[ASAP] Engineering Stable <italic toggle="yes">Pseudomonas putida</italic> S12 by CRISPR for 2,5-Furandicarboxylic Acid (FDCA) Production

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Published On :: Tue, 28 Apr 2020 04:00:00 GMT

ACS Synthetic Biology
DOI: 10.1021/acssynbio.0c00006


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[ASAP] Imidazo[1,2-<italic toggle="yes">a</italic>]pyridine Derivatives as Aldehyde Dehydrogenase Inhibitors: Novel Chemotypes to Target Glioblastoma Stem Cells

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Published On :: Mon, 20 Apr 2020 04:00:00 GMT

Journal of Medicinal Chemistry
DOI: 10.1021/acs.jmedchem.9b01910


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[ASAP] Structure-Based Bioisosterism Yields HIV-1 NNRTIs with Improved Drug-Resistance Profiles and Favorable Pharmacokinetic Properties

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Published On :: Wed, 22 Apr 2020 04:00:00 GMT

Journal of Medicinal Chemistry
DOI: 10.1021/acs.jmedchem.0c00117


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[ASAP] Discovery and Development of S6821 and S7958 as Potent TAS2R8 Antagonists

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Published On :: Fri, 24 Apr 2020 04:00:00 GMT

Journal of Medicinal Chemistry
DOI: 10.1021/acs.jmedchem.0c00388


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[ASAP] Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase

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Published On :: Mon, 27 Apr 2020 04:00:00 GMT

Journal of Medicinal Chemistry
DOI: 10.1021/acs.jmedchem.9b02035


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[ASAP] Discovery of (2<italic toggle="yes">R</italic>)-<italic toggle="yes">N</italic>-[3-[2-[(3-Methoxy-1-methyl-pyrazol-4-yl)amino]pyrimidin-4-yl]-1<italic toggle="yes">H</italic>-indol-7

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Published On :: Tue, 28 Apr 2020 04:00:00 GMT

Journal of Medicinal Chemistry
DOI: 10.1021/acs.jmedchem.9b01392


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[ASAP] Bioisosteric Discovery of NPA101.3, a Second-Generation RET/VEGFR2 Inhibitor Optimized for Single-Agent Polypharmacology

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Published On :: Tue, 28 Apr 2020 04:00:00 GMT

Journal of Medicinal Chemistry
DOI: 10.1021/acs.jmedchem.9b01336


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[ASAP] Structure-Based Design of Highly Potent HIV-1 Protease Inhibitors Containing New Tricyclic Ring P2-Ligands: Design, Synthesis, Biological, and X-ray Structural Studies

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Published On :: Wed, 29 Apr 2020 04:00:00 GMT

Journal of Medicinal Chemistry
DOI: 10.1021/acs.jmedchem.0c00202


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[ASAP] Design, Synthesis, and Mechanism Study of Benzenesulfonamide-Containing Phenylalanine Derivatives as Novel HIV-1 Capsid Inhibitors with Improved Antiviral Activities

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Published On :: Wed, 29 Apr 2020 04:00:00 GMT

Journal of Medicinal Chemistry
DOI: 10.1021/acs.jmedchem.0c00015


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[ASAP] Design and Characterization of the First Selective and Potent Mechanism-Based Inhibitor of Cytochrome P450 4Z1

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Published On :: Thu, 30 Apr 2020 04:00:00 GMT

Journal of Medicinal Chemistry
DOI: 10.1021/acs.jmedchem.0c00101


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[ASAP] p62/SQSTM1, a Central but Unexploited Target: Advances in Its Physiological/Pathogenic Functions and Small Molecular Modulators

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Published On :: Tue, 05 May 2020 04:00:00 GMT

Journal of Medicinal Chemistry
DOI: 10.1021/acs.jmedchem.9b02038


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[ASAP] Both <sc>d</sc>- and <sc>l</sc>-Glucose Polyphosphates Mimic <sc>d</sc>-<italic toggle="yes">myo</italic>-Inositol 1,4,5-Trisphosphate: New Synthetic Agonists and Partial Agonists at the Ins

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Published On :: Wed, 06 May 2020 04:00:00 GMT

Journal of Medicinal Chemistry
DOI: 10.1021/acs.jmedchem.0c00215


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[ASAP] Structural Fingerprints of an Intact Monoclonal Antibody Acquired under Formulated Storage Conditions via <sup>15</sup>N Direct Detection Nuclear Magnetic Resonance

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Published On :: Wed, 06 May 2020 04:00:00 GMT

Journal of Medicinal Chemistry
DOI: 10.1021/acs.jmedchem.0c00231


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[ASAP] Discovery of <italic toggle="yes">N</italic>-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1<italic toggle="yes">H</italic>-pyrrolo[2,3-<italic toggle=&q

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Published On :: Thu, 07 May 2020 04:00:00 GMT

Journal of Medicinal Chemistry
DOI: 10.1021/acs.jmedchem.0c00628


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[ASAP] Progress in the Field of Aldehyde Dehydrogenase Inhibitors: Novel Imidazo[1,2-<italic toggle="yes">a</italic>]pyridines against the 1A Family

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Published On :: Tue, 31 Mar 2020 04:00:00 GMT

ACS Medicinal Chemistry Letters
DOI: 10.1021/acsmedchemlett.9b00686


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[ASAP] Peptoid NPhe<sup>4</sup> in AGRP-Based c[Pro<sup>1</sup>-Arg<sup>2</sup>-Phe<sup>3</sup>-Phe<sup>4</sup>-Xxx<sup>5</sup>-Ala<sup>6</sup>-Phe<sup>7</sup>

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Published On :: Wed, 01 Apr 2020 04:00:00 GMT

ACS Medicinal Chemistry Letters
DOI: 10.1021/acsmedchemlett.9b00641


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[ASAP] Novel HIV-1 Protease Inhibitors with Morpholine as the P2 Ligand to Enhance Activity against DRV-Resistant Variants

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Published On :: Thu, 02 Apr 2020 04:00:00 GMT

ACS Medicinal Chemistry Letters
DOI: 10.1021/acsmedchemlett.0c00043


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[ASAP] Characterization of an Alginate Encapsulated LS180 Spheroid Model for Anti-colorectal Cancer Compound Screening

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Published On :: Fri, 03 Apr 2020 04:00:00 GMT

ACS Medicinal Chemistry Letters
DOI: 10.1021/acsmedchemlett.0c00076


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[ASAP] Chiral Analogues of PFI-1 as BET Inhibitors and Their Functional Role in Myeloid Malignancies

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Published On :: Tue, 07 Apr 2020 04:00:00 GMT

ACS Medicinal Chemistry Letters
DOI: 10.1021/acsmedchemlett.9b00625


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[ASAP] Pharmacophore-Based Virtual Screening for Identification of Negative Modulators of GLI1 as Potential Anticancer Agents

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Published On :: Wed, 08 Apr 2020 04:00:00 GMT

ACS Medicinal Chemistry Letters
DOI: 10.1021/acsmedchemlett.9b00639


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[ASAP] Discovery of BMS-986251: A Clinically Viable, Potent, and Selective ROR?t Inverse Agonist

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Published On :: Fri, 10 Apr 2020 04:00:00 GMT

ACS Medicinal Chemistry Letters
DOI: 10.1021/acsmedchemlett.0c00063


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[ASAP] Combined Peptide and Small-Molecule Approach toward Nonacidic THIQ Inhibitors of the KEAP1/NRF2 Interaction

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Published On :: Fri, 10 Apr 2020 04:00:00 GMT

ACS Medicinal Chemistry Letters
DOI: 10.1021/acsmedchemlett.9b00594


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[ASAP] New Dual CK2/HDAC1 Inhibitors with Nanomolar Inhibitory Activity against Both Enzymes

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Published On :: Fri, 10 Apr 2020 04:00:00 GMT

ACS Medicinal Chemistry Letters
DOI: 10.1021/acsmedchemlett.9b00561


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[ASAP] Artemisinin Derivatives with Antimelanoma Activity Show Inhibitory Effect against Human DNA Topoisomerase 1

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Published On :: Tue, 14 Apr 2020 04:00:00 GMT

ACS Medicinal Chemistry Letters
DOI: 10.1021/acsmedchemlett.0c00131


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[ASAP] Discovery of CPI-1612: A Potent, Selective, and Orally Bioavailable EP300/CBP Histone Acetyltransferase Inhibitor

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Published On :: Mon, 27 Apr 2020 04:00:00 GMT

ACS Medicinal Chemistry Letters
DOI: 10.1021/acsmedchemlett.0c00155


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[ASAP] P2Y<sub>14</sub> Receptor Antagonists Reverse Chronic Neuropathic Pain in a Mouse Model

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Published On :: Thu, 30 Apr 2020 04:00:00 GMT

ACS Medicinal Chemistry Letters
DOI: 10.1021/acsmedchemlett.0c00115


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