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Small Molecule Conformational Preferences Derived from Crystal Structure Data. A Medicinal Chemistry Focused Analysis
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Structural Characteristics of the Carboxylic Ester Group
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Structural Characteristics of the Carboxylic Amide Group
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CAVEAT: A program to facilitate the design of organic molecules
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Stereochemistry of organic compounds
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Electronic and electrostatic aspects of carbonic anhydrase inhibition by sulphonamides
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Conformational changes of small molecules binding to proteins
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The Organic Chemist's Book of Orbitals
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Structure and Mechanism of Inosine Monophosphate Dehydrogenase in Complex with the Immunosuppressant Mycophenolic Acid
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HTS in the new millennium
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Conformational Preferences in a Benzodiazepine Series of Potent Nonpeptide Fibrinogen Receptor Antagonists
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Conformation of acetylcholine bound to the nicotinic acetylcholine receptor.
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Rearrangement of Cruickshank's formulae for the diffraction-component precision index
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Weak Nonbonded S···X (X = O, N, and S) Interactions in Proteins. Statistical and Theoretical Studies.
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inferred← citeshttps://doi.org/10.1007/978-94-017-9719-1_9openalex-snapshot
Small Molecule Crystal Structures in Drug Discovery
inferred← citeshttps://doi.org/10.1007/978-981-95-2525-6_33openalex-snapshot
Small Molecule Conformation Prediction
inferred← citeshttps://doi.org/10.1007/s00044-023-03035-9openalex-snapshot
The pyridazine heterocycle in molecular recognition and drug discovery
inferred← citeshttps://doi.org/10.1007/s00044-025-03440-2openalex-snapshot
Carbon atom σ-hole tetrel bonding – a non-bonded interaction with potential application in drug design
inferred← citeshttps://doi.org/10.1007/s00214-010-0803-xopenalex-snapshot
An unsymmetrical behavior of reactant units in the Kolbe–Schmitt reaction
inferred← citeshttps://doi.org/10.1007/s00214-018-2383-0openalex-snapshot
A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl
inferred← citeshttps://doi.org/10.1007/s00706-020-02694-3openalex-snapshot
The reactivity of tetrahydropyrrolo[1,2-b]isothiazol-3(2H)-one 1,1-dioxides
inferred← citeshttps://doi.org/10.1007/s10593-021-02894-7openalex-snapshot
A study of atypical reaction of methyl (triphenylphosphoranylidene)-acetate with 3a-substituted bicyclic β-keto-γ-sultams
inferred← citeshttps://doi.org/10.1007/s10593-026-03440-zopenalex-snapshot
Nitriles as multipurpose reagents for the synthesis of sultams and sultones
inferred← citeshttps://doi.org/10.1007/s10822-009-9310-3openalex-snapshot
Herman Skolnik award symposium honoring Yvonne Martin
inferred← citeshttps://doi.org/10.1007/s10822-011-9538-6openalex-snapshot
The good, the bad and the twisted: a survey of ligand geometry in protein crystal structures
inferred← citeshttps://doi.org/10.1007/s10822-012-9610-xopenalex-snapshot
Close intramolecular sulfur–oxygen contacts: modified force field parameters for improved conformation generation
inferred← citeshttps://doi.org/10.1007/s10822-016-9913-4openalex-snapshot
Kinetic barriers in the isomerization of substituted ureas: implications for computer-aided drug design
inferred← citeshttps://doi.org/10.1007/s10822-018-0130-1openalex-snapshot
Influence of gauche effect on uncharged oxime reactivators for the reactivation of tabun-inhibited AChE: quantum chemical and steered molecular dynamics studies
inferred← citeshttps://doi.org/10.1007/s10822-020-00337-7openalex-snapshot
ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules
inferred← citeshttps://doi.org/10.1007/s10822-023-00513-5openalex-snapshot
Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory
inferred← citeshttps://doi.org/10.1007/s10947-009-0111-2openalex-snapshot
Conformations and intermolecular contacts of 4-and 4,4′-substituted biphenyl molecules in crystals
inferred← citeshttps://doi.org/10.1007/s11172-024-4359-7openalex-snapshot
Structure-forming non-covalent bonding of new 2-(4-carboxyphenylhydrazinylidene)[1,3]thiazolo[3,2-a]pyrimidines in the crystalline phase
inferred← citeshttps://doi.org/10.1007/s11224-011-9741-zopenalex-snapshot
Molecular structure, pKa, lipophilicity, solubility, absorption, polar surface area, and blood brain barrier penetration of some antiangiogenic agents
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.02529-4openalex-snapshot
The Cambridge Structural Database (CSD)
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12352-2openalex-snapshot
Molecular Docking—A Solved Problem?
inferred← citeshttps://doi.org/10.1016/b978-0-12-812733-9.00002-7openalex-snapshot
Fluorination patterns in small alkyl groups
inferred← citeshttps://doi.org/10.1016/b978-0-12-821035-2.00008-5openalex-snapshot
The discovery of isocycloseram: A novel isoxazoline insecticide
inferred← citeshttps://doi.org/10.1016/b978-0-443-29808-0.00016-9openalex-snapshot
Molecular docking—A solved problem?
inferred← citeshttps://doi.org/10.1016/bs.pmch.2015.10.003openalex-snapshot
Measurement, Interpretation and Use of Free Ligand Solution Conformations in Drug Discovery
inferred← citeshttps://doi.org/10.1016/bs.pmch.2024.07.001openalex-snapshot
Harnessing conformational drivers in drug design
inferred← citeshttps://doi.org/10.1016/j.bmc.2012.10.034openalex-snapshot
Novel route to chaetomellic acid A and analogues: Serendipitous discovery of a more competent FTase inhibitor
inferred← citeshttps://doi.org/10.1016/j.bmc.2012.11.058openalex-snapshot
Discovery of INT131: A selective PPARγ modulator that enhances insulin sensitivity
inferred← citeshttps://doi.org/10.1016/j.bmc.2013.06.056openalex-snapshot
Quantification of free ligand conformational preferences by NMR and their relationship to the bioactive conformation
inferred← citeshttps://doi.org/10.1016/j.bmc.2013.10.003openalex-snapshot
Tackling the conformational sampling of larger flexible compounds and macrocycles in pharmacology and drug discovery
inferred← citeshttps://doi.org/10.1016/j.bmc.2016.03.022openalex-snapshot
Towards understanding the unbound state of drug compounds: Implications for the intramolecular reorganization energy upon binding
inferred← citeshttps://doi.org/10.1016/j.bmc.2021.116034openalex-snapshot
Discovery of a novel series of indolinylpyrimidine-based GPR119 agonists: Elimination of ether-a-go-go-related gene liability using a hydrogen bond acceptor-focused approach
inferred← citeshttps://doi.org/10.1016/j.bmc.2021.116208openalex-snapshot
Discovery of a novel series of GPR119 agonists: Design, synthesis, and biological evaluation of N-(Piperidin-4-yl)-N-(trifluoromethyl)pyrimidin-4-amine derivatives
inferred← citeshttps://doi.org/10.1016/j.bmc.2021.116464openalex-snapshot
The reorganization energy of compounds upon binding to proteins, from dynamic and solvated bound and unbound states
inferred← citeshttps://doi.org/10.1016/j.bmc.2022.116650openalex-snapshot
Recent applications of seven-membered rings in drug design
inferred← citeshttps://doi.org/10.1016/j.bmcl.2008.08.064openalex-snapshot
Fragment-based discovery of JAK-2 inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmcl.2009.07.076openalex-snapshot
Inhibitors of HIV-1 attachment. Part 4: A study of the effect of piperazine substitution patterns on antiviral potency in the context of indole-based derivatives
inferred← citeshttps://doi.org/10.1016/j.bmcl.2009.09.024openalex-snapshot
Benzoxazole piperidines as selective and potent somatostatin receptor subtype 5 antagonists
inferred← citeshttps://doi.org/10.1016/j.bmcl.2010.04.008openalex-snapshot
Discovery of potent, balanced and orally active dual NK1/NK3 receptor ligands
inferred← citeshttps://doi.org/10.1016/j.bmcl.2011.06.001openalex-snapshot
Design, synthesis and docking studies on benzamide derivatives as histone deacetylase inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmcl.2012.10.121openalex-snapshot
Cis-Amide isosteric replacement in thienobenzoxepin inhibitors of PI3-kinase
inferred← citeshttps://doi.org/10.1016/j.bmcl.2013.03.093openalex-snapshot
2-(1H-Pyrazol-4-yl)acetic acids as CRTh2 antagonists
inferred← citeshttps://doi.org/10.1016/j.bmcl.2013.09.035openalex-snapshot
Synthesis and structure–activity relationships of phenyl-substituted coumarins with anti-tubercular activity that target FadD32
inferred← citeshttps://doi.org/10.1016/j.bmcl.2013.10.054openalex-snapshot
Structure-based design of substituted hexafluoroisopropanol-arylsulfonamides as modulators of RORc
inferred← citeshttps://doi.org/10.1016/j.bmcl.2013.12.060openalex-snapshot
Novel, sulfonamide linked inhibitors of the hepatitis C virus NS3 protease
inferred← citeshttps://doi.org/10.1016/j.bmcl.2014.07.071openalex-snapshot
Fragment-based identification and optimization of a class of potent pyrrolo[2,1-f][1,2,4]triazine MAP4K4 inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmcl.2014.08.028openalex-snapshot
Structure–activity relationships (SAR) and structure–kinetic relationships (SKR) of bicyclic heteroaromatic acetic acids as potent CRTh2 antagonists III: The role of a hydrogen-bond acceptor in long receptor residence times
inferred← citeshttps://doi.org/10.1016/j.bmcl.2017.04.079openalex-snapshot
Conformational control in structure-based drug design
inferred← citeshttps://doi.org/10.1016/j.bmcl.2018.03.011openalex-snapshot
Structure-based drug design of 1,3,6-trisubstituted 1,4-diazepan-7-ones as selective human kallikrein 7 inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmcl.2018.04.048openalex-snapshot
Discovery of d-amino acid oxidase inhibitors based on virtual screening against the lid-open enzyme conformation
inferred← citeshttps://doi.org/10.1016/j.bmcl.2018.09.032openalex-snapshot
Discovery of a potent orally bioavailable retinoic acid receptor-related orphan receptor-gamma-t (RORγt) inhibitor, S18-000003
inferred← citeshttps://doi.org/10.1016/j.bmcl.2019.126674openalex-snapshot
Essential ingredients for rational drug design
inferred← citeshttps://doi.org/10.1016/j.bmcl.2020.127717openalex-snapshot
Interdiction at a protein-protein interface: MCL-1 inhibitors for oncology
inferred← citeshttps://doi.org/10.1016/j.bmcl.2026.130732openalex-snapshot
N-Heterocyclic sulfonamides and sultams as inhibitors of the bacterial enzyme diaminopimelate desuccinylase (DapE)
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2015.05.002openalex-snapshot
Binding energies of tyrosine kinase inhibitors: Error assessment of computational methods for imatinib and nilotinib binding
inferred← citeshttps://doi.org/10.1016/j.csbj.2022.09.013openalex-snapshot
Long-Timescale Simulations Revealed Critical Non-Conserved Residues of Phosphodiesterases Affecting Selectivity of BAY60-7550
inferred← citeshttps://doi.org/10.1016/j.drudis.2012.01.005openalex-snapshot
Should medicinal chemists do molecular modelling?
inferred← citeshttps://doi.org/10.1016/j.drudis.2026.104675openalex-snapshot
Usefulness of the sulfonamide motif in medicinal chemistry: exploring the pharmacological landscape of FDA-approved and investigational sulfonamide drugs
inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.09.086openalex-snapshot
2-Aminothiazole derivatives as antimycobacterial agents: Synthesis, characterization, in vitro and in silico studies
inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.111603openalex-snapshot
Conformational restriction design of thiophene-biphenyl-DAPY HIV-1 non-nucleoside reverse transcriptase inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2022.114411openalex-snapshot
Development of novel conformationally restricted selective Clk1/4 inhibitors through creating an intramolecular hydrogen bond involving an imide linker
inferred← citeshttps://doi.org/10.1016/j.ejmech.2024.116632openalex-snapshot
Binding sites and design strategies for small molecule GLP-1R agonists
inferred← citeshttps://doi.org/10.1016/j.ica.2015.12.025openalex-snapshot
Extending the family of stable heavier carbenes: New tetrylenes based on N,N,O-ligands
inferred← citeshttps://doi.org/10.1016/j.ijpharm.2011.03.058openalex-snapshot
Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction
inferred← citeshttps://doi.org/10.1016/j.ijpharm.2022.121955openalex-snapshot
Investigation of tadalafil molecular arrangement in solid dispersions using inverse gas chromatography and Raman mapping
inferred← citeshttps://doi.org/10.1016/j.jmgm.2009.10.004openalex-snapshot
Characterization of the conformational ensemble from bioactive N-acylhydrazone derivatives
inferred← citeshttps://doi.org/10.1016/j.jmgm.2010.09.012openalex-snapshot
QM methods in structure based design: Utility in probing protein–ligand interactions
inferred← citeshttps://doi.org/10.1016/j.molstruc.2011.05.015openalex-snapshot
Crystal structures and conformational behavior in solution of two isomeric dicyanobiphenyls
inferred← citeshttps://doi.org/10.1016/j.molstruc.2012.05.074openalex-snapshot
Type conformations and pseudorotation interconversion path-way between conformations: A tool to study medium size (5–9 atoms) rings
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.03.121openalex-snapshot
Synthesis and structure of 1,3-dimethyl-5-( p -sulfonamide-phenylazo)-6-aminouracil and its Ni(II) complex: Topological insights and investigation for noncovalent interactions
inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.145415openalex-snapshot
Spectroscopic, structural, and biological insights into novel naphthalene- and anthracene-based sulfonamides
inferred← citeshttps://doi.org/10.1016/j.nexres.2024.100127openalex-snapshot
Deciphering the role of noncovalent interactions in the conformational preferences of Bis(3-Chlorobenzyl) imidazolium salt: Perspective for Cox-2 selective anti-inflammatory activity
inferred← citeshttps://doi.org/10.1016/j.saa.2024.123997openalex-snapshot
Conformational isomerism in trans-3-methoxycinnamic acid: From solid to gas phase
inferred← citeshttps://doi.org/10.1016/j.tet.2013.05.008openalex-snapshot
Bent bonds and the antiperiplanar hypothesis as a simple model to predict Diels–Alder reactivity: retrospective or perspective?
inferred← citeshttps://doi.org/10.1016/j.tet.2014.09.056openalex-snapshot
Energetics of the biosynthesis of cyclopentenones from unsaturated fatty acids
inferred← citeshttps://doi.org/10.1016/j.tet.2015.10.076openalex-snapshot
[1,2] Stevens sigmatropic rearrangement of pyrrolidinium ylides—simple synthesis of 3-aryl-2-cyano-1-methylpiperidines
inferred← citeshttps://doi.org/10.1016/j.tet.2017.01.062openalex-snapshot
Isothiourea-catalysed chemo- and enantioselective [2,3]-sigmatropic rearrangements of N,N-diallyl allylic ammonium ylides
inferred← citeshttps://doi.org/10.1016/j.tet.2018.01.033openalex-snapshot
Amino sulfonic acids, peptidosulfonamides and other related compounds
inferred← citeshttps://doi.org/10.1016/j.tet.2019.130694openalex-snapshot
Asymmetric synthesis of the allocolchicinoid natural product N-acetylcolchinol methyl ether (suhailamine), solid state and solution phase conformational analysis
inferred← citeshttps://doi.org/10.1016/j.tet.2022.133013openalex-snapshot
Synthesis of alkyl isothiazolidine-1,1-dioxide 3-carboxylates via the intramolecular carbo-Michael reaction strategy
inferred← citeshttps://doi.org/10.1016/j.tetasy.2013.12.001openalex-snapshot
Conformational behavior of peptides containing residues of 3-azetidinesulfonic (3AzeS) and 4-piperidinemethanesulfonic (4PiMS) acids
inferred← citeshttps://doi.org/10.1016/j.tetlet.2023.154507openalex-snapshot
Synthesis of 2,3-Disubstituted pyrroles by Lewis acid promoted cyclization of N-Sulfonyl vinylogous carbamates and amides
inferred← citeshttps://doi.org/10.1016/j.tetlet.2026.156231openalex-snapshot
Conformational pre-organization in privileged bidentate directing groups
inferred← citeshttps://doi.org/10.1016/j.theochem.2009.09.011openalex-snapshot
Molecular structure, lipophilicity, solubility, absorption, and polar surface area of novel anticoagulant agents
inferred← citeshttps://doi.org/10.1021/acs.cgd.4c00450openalex-snapshot
CSD Reveals Connections between Chemistry and Crystallography: Relations between Molecular Mass of Compounds and Probability of Space Groups of Their Crystals
inferred← citeshttps://doi.org/10.1021/acs.chemrev.9b00155openalex-snapshot
A Million Crystal Structures: The Whole Is Greater than the Sum of Its Parts
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6c04078openalex-snapshot
Metal-dependent Structure, Solution Properties, and Redox-Mediated Anticancer Activity of Rhodium(III) and Iridium(III) Half-Sandwich Phenanthroline–Sulfonamide Complexes
inferred← citeshttps://doi.org/10.1021/acs.jchemed.8b00712openalex-snapshot
Computer-Aided Drug Design for Undergraduates
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00358openalex-snapshot
Decisions with Confidence: Application to the Conformation Sampling of Molecules in the Solid State
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c01346openalex-snapshot
TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00790openalex-snapshot
Graph-Convolutional Neural Net Model of the Statistical Torsion Profiles for Small Organic Molecules
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00817openalex-snapshot
Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00522openalex-snapshot
Torsion Library Reloaded: A New Version of Expert-Derived SMARTS Rules for Assessing Conformations of Small Molecules
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00367openalex-snapshot
DihedralsDiff: A Diffusion Conformation Generation Model That Unifies Local and Global Molecular Structures
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00614openalex-snapshot
A Comparison of Quantum and Molecular Mechanical Methods to Estimate Strain Energy in Druglike Fragments
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00221openalex-snapshot
Conformation Generation: The State of the Art
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c01184openalex-snapshot
Force Field Optimization Guided by Small Molecule Crystal Lattice Data Enables Consistent Sub-Angstrom Protein–Ligand Docking
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00302openalex-snapshot
OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.0c01020openalex-snapshot
Discovery and Optimization of Novel SUCNR1 Inhibitors: Design of Zwitterionic Derivatives with a Salt Bridge for the Improvement of Oral Exposure
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.0c01303openalex-snapshot
Design and Optimization of an Acyclic Amine Series of TRPV4 Antagonists by Electronic Modulation of Hydrogen Bond Interactions
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.1c00228openalex-snapshot
The Good, the Bad, and the Twisted Revisited: An Analysis of Ligand Geometry in Highly Resolved Protein–Ligand X-ray Structures
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.1c00401openalex-snapshot
An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-κB—Utilizing a Reversible Covalent Tethering Approach
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.1c01856openalex-snapshot
A Small-Molecule Oral Agonist of the Human Glucagon-like Peptide-1 Receptor
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.1c02110openalex-snapshot
Discovery of a Partial Glucokinase Activator Clinical Candidate: Diethyl ((3-(3-((5-(Azetidine-1-carbonyl)pyrazin-2-yl)oxy)-5-isopropoxybenzamido)-1H-pyrazol-1-yl)methyl)phosphonate (BMS-820132)
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.3c00446openalex-snapshot
The Role of Allylic Strain for Conformational Control in Medicinal Chemistry
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.3c02098openalex-snapshot
Discovery of Potent, Orally Bioavailable, Tricyclic NLRP3 Inhibitors
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.3c02171openalex-snapshot
Optimization Efforts for Identification of Novel Highly Potent Keap1-Nrf2 Protein–Protein Interaction Inhibitors
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.4c00701openalex-snapshot
SAR Analysis of Novel Coxsackie virus A9 Capsid Binders
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.4c00773openalex-snapshot
Structure-Based Design and Development of Phosphine Oxides as a Novel Chemotype for Antibiotics that Dysregulate Bacterial ClpP Proteases
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.4c01995openalex-snapshot
Structure-Based Discovery of a Series of Covalent, Orally Bioavailable, and Selective BFL1 Inhibitors
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.4c02225openalex-snapshot
Discovery, Optimization, and Preclinical Pharmacology of EP652, a METTL3 Inhibitor with Efficacy in Liquid and Solid Tumor Models
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.4c02230openalex-snapshot
Discovery of First Branched-Chain Ketoacid Dehydrogenase Kinase (BDK) Inhibitor Clinical Candidate PF-07328948
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.4c02535openalex-snapshot
Discovery of FHD-286, a First-in-Class, Orally Bioavailable, Allosteric Dual Inhibitor of the Brahma Homologue (BRM) and Brahma-Related Gene 1 (BRG1) ATPase Activity for the Treatment of SWItch/Sucrose Non-Fermentable (SWI/SNF) Dependent Cancers
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b00258openalex-snapshot
Applications of Fluorine in Medicinal Chemistry
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b01875openalex-snapshot
A Real-World Perspective on Molecular Design
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b02029openalex-snapshot
Discovery of a Novel, Orally Efficacious Liver X Receptor (LXR) β Agonist
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6b00212openalex-snapshot
Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered through X-ray Fragment Screening
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6b01881openalex-snapshot
Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6c01711openalex-snapshot
Discovery of Potent and Orally Bioavailable Diaminoquinazoline-Derived mRNA Decapping Scavenger (DcpS) Enzyme Inhibitors for Treatment of Solid Tumors
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b00008openalex-snapshot
Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b01598openalex-snapshot
Identification of N -{ cis -3-[Methyl(7 H -pyrrolo[2,3- d ]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b01641openalex-snapshot
Optimization of Metabolic and Renal Clearance in a Series of Indole Acid Direct Activators of 5′-Adenosine Monophosphate-Activated Protein Kinase (AMPK)
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b01691openalex-snapshot
Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b01788openalex-snapshot
Fluorine and Fluorinated Motifs in the Design and Application of Bioisosteres for Drug Design
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b01826openalex-snapshot
Design of Conformationally Constrained Acyl Sulfonamide Isosteres: Identification ofN-([1,2,4]Triazolo[4,3-a]pyridin-3-yl)methane-sulfonamides as Potent and SelectivehNaV1.7 Inhibitors for the Treatment of Pain
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b01861openalex-snapshot
Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity
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