All Stories

  1. Faculty of 1000 evaluation for Docking screens for dual inhibitors of disparate drug targets for Parkinson's disease.
  2. Identification of small-molecule EGFR allosteric inhibitors by high-throughput docking
  3. Exploration and Comparison of the Geometrical and Physicochemical Properties of an αC Allosteric Pocket in the Structural Kinome
  4. Faculty of 1000 evaluation for Current insights of BRAF inhibitors in cancer.
  5. Identification of 4-aryl-1H -pyrrole[2,3-b]pyridine derivatives for the development of new B-Raf inhibitors
  6. Faculty of 1000 evaluation for Relative binding free energy calculations in drug discovery: recent advances and practical considerations.
  7. The 1,2,3-triazole ring as a bioisostere in medicinal chemistry
  8. Meet Our Editorial Board Member
  9. On the Integration of In Silico Drug Design Methods for Drug Repurposing
  10. Faculty of 1000 evaluation for Histone deacetylase activity mediates acquired resistance towards structurally diverse HSP90 inhibitors.
  11. Inside Cover: Probing an Allosteric Pocket of CDK2 with Small Molecules (ChemMedChem 1/2017)
  12. Virtual Screening for Dual Hsp90/B-Raf Inhibitors
  13. Promiscuity of inhibitors of human protein kinases at varying data confidence levels and test frequencies
  14. Probing an Allosteric Pocket of CDK2 with Small Molecules
  15. Synthesis and Biological Evaluation of Migrastatin Macrotriazoles
  16. Faculty of 1000 evaluation for Multitarget drug discovery for Alzheimer's disease: triazinones as BACE-1 and GSK-3β inhibitors.
  17. Exploiting computationally derived out-of-the-box protein conformations for drug design
  18. Dual Kinase-Bromodomain Inhibitors in Anticancer Drug Discovery: A Structural and Pharmacological Perspective
  19. G48A, a New KRAS Mutation Found in Lung Adenocarcinoma
  20. Molecular Dynamics Simulations and Classical Multidimensional Scaling Unveil New Metastable States in the Conformational Landscape of CDK2
  21. Novel and less explored chemotypes of natural origin for the inhibition of Hsp90
  22. An unexpected reversal in the pharmacological stereoselectivity of benzothiadiazine AMPA positive allosteric modulators
  23. Analytical and Simulation-Based Models for Drug Release and Gel-Degradation in a Tetra-PEG Hydrogel Drug-Delivery System
  24. Computational polypharmacology comes of age
  25. Histone deacetylases: structural determinants of inhibitor selectivity
  26. Corrigendum to “Theoretical analysis of the addition of hydroxylamine to uracil and 5-fluorouracil as a model for the thymidylate synthase reaction” [J. Mol. Struct. (Theochem) 343 (1995) 1–9]
  27. Computational Polypharmacology Analysis of the Heat Shock Protein 90 Interactome
  28. Role of bifidobacteria in the hydrolysis of chlorogenic acid
  29. Polypharmacology: Challenges and Opportunities in Drug Discovery
  30. Structure-based discovery of the first allosteric inhibitors of cyclin-dependent kinase 2
  31. Dimerization hot spots in the structure of human Hsp90
  32. αC helix displacement as a general approach for allosteric modulation of protein kinases
  33. Enrichment Factor Analyses on G-Protein Coupled Receptors with Known Crystal Structure
  34. Emerging Topics in Structure-Based Virtual Screening
  35. BEAR, a Molecular Docking Refinement and Rescoring Method
  36. Application of a post-docking procedure based on MM-PBSA and MM-GBSA on single and multiple protein conformations
  37. Advances and applications of binding affinity prediction methods in drug discovery
  38. Assessing Protein Kinase Selectivity with Molecular Dynamics and MM‐PBSA Binding Free Energy Calculations
  39. Structure-Based Design of Potent Aromatase Inhibitors by High-Throughput Docking
  40. BEAR, a Novel Virtual Screening Methodology for Drug Discovery
  41. Exploring the Binding Site of C-Terminal Hsp90 Inhibitors
  42. ChemInform Abstract: Diabetes Complications and Their Potential Prevention: Aldose Reductase Inhibition and Other Approaches
  43. ChemInform Abstract: Preparation of Thieno[3,2-h]cinnolinones as Matrix Metalloproteinase Inhibitors.
  44. ChemInform Abstract: Synthesis and Cytotoxicity of Bis(benzo[g]indole-3-carboxamides) and Related Compounds.
  45. ChemInform Abstract: Discovery of New Inhibitors of Aldose Reductase from Molecular Docking and Database Screening.
  46. A computational workflow for the design of irreversible inhibitors of protein kinases
  47. ChemInform Abstract: Structure-Based and in silico Design of Hsp90 Inhibitors
  48. Activity Prediction and Structural Insights of Extracellular Signal‐Regulated Kinase 2 Inhibitors with Molecular Dynamics Simulations
  49. Fragment‐Based Drug Discovery: A Practical Approach. Edited by Edward R. Zartler and Michael J. Shapiro.
  50. Structure‐Based and in silico Design of Hsp90 Inhibitors
  51. Fast and accurate predictions of binding free energies using MM‐PBSA and MM‐GBSA
  52. Design and Discovery of Plasmepsin II Inhibitors Using an Automated Workflow on Large‐Scale Grids
  53. WISDOM-II: Screening against multiple targets implicated in malaria using computational grid infrastructures
  54. Binding Estimation after Refinement, a New Automated Procedure for the Refinement and Rescoring of Docked Ligands in Virtual Screening
  55. Molecular modeling and crystal structure of ERK2–hypothemycin complexes
  56. Structural Models and Binding Site Prediction of the C‐terminal Domain of Human Hsp90: A New Target for Anticancer Drugs
  57. In vitro Effects of Plasmodium falciparum Dihydrofolate Reductase Inhibitors on Normal and Cancer Cell Proliferation
  58. Validation of an automated procedure for the prediction of relative free energies of binding on a set of aldose reductase inhibitors
  59. Relationship between quantum-chemical descriptors of proton dissociation and experimental acidity constants of various hydroxylated coumarins. Identification of the biologically active species for xanthine oxidase inhibition
  60. Virtual screening on large scale grids
  61. Structure-based design of 7-carbamate analogs of geldanamycin
  62. Synthesis and biological activities of novel 17-aminogeldanamycin derivatives
  63. Three-Dimensional Quantitative Structure−Activity Relationship Analysis of a Set ofPlasmodium falciparumDihydrofolate Reductase Inhibitors Using a Pharmacophore Generation Approach
  64. Structure of Plasmodium vivax dihydrofolate reductase determined by homology modeling and molecular dynamics refinement
  65. Docking and Database Screening Reveal New Classes ofPlasmodiumfalciparumDihydrofolate Reductase Inhibitors
  66. Crystal Structure and Molecular Modeling of 17-DMAG in Complex with Human Hsp90
  67. ortho-Halogen naphthaleins as specific inhibitors of Lactobacillus casei thymidylate synthase. Conformational properties and biological activity
  68. Nitrophenyl Derivatives as Aldose Reductase Inhibitors
  69. Oxidative Modification of Aldose Reductase Induced by Copper Ion
  70. Discovery of new inhibitors of aldose reductase from molecular docking and database screening
  71. Binding of 1-Benzopyran-4-one Derivatives to Aldose Reductase: A Free Energy Perturbation Study
  72. Synthesis and cytotoxicity of bis(benzo[g]indole-3-carboxamides) and related compounds
  73. 7-Hydroxy-2-substituted-4-H-1-benzopyran-4-one derivatives as aldose reductase inhibitors: a SAR study
  74. ChemInform Abstract: Synthesis and Aldose Reductase Inhibitory Activity of a New Series of Benzo[h]cinnolinone Derivatives.
  75. ChemInform Abstract: A Series of Diarylsubstituted Oximes as Potential Substrate for New Aldose Reductase Inhibitors
  76. Aldose Reductase does Catalyse the Reduction of Glyceraldehyde Through a Stoichiometric Oxidation of NADPH
  77. A series of diarylsubstituted oximes as potential substrate for new aldose reductase inhibitors
  78. Pharmacological approaches to the treatment of diabetic complications
  79. Synthesis and aldose reductase inhibitory activity of a new series of benzo[h]cinnolinone derivatives
  80. Structural bases for the inhibition of aldose reductase by phenolic compounds
  81. Interaction of pyrimethamine, cycloguanil, WR99210 and their analogues with Plasmodium falciparum dihydrofolate reductase: structural basis of antifolate resistance
  82. Preparation of Thieno[3,2-h]cinnolinones as Matrix Metalloproteinase Inhibitors
  83. Preparation of Thieno[3,2-h]cinnolinones as Matrix Metalloproteinase Inhibitors
  84. Isoxazolo-[3,4-d]-pyridazin-7-(6H)-one as a Potential Substrate for New Aldose Reductase Inhibitors
  85. 1-Benzopyran-4-one Antioxidants as Aldose Reductase Inhibitors
  86. Diabetes complications and their potential prevention: Aldose reductase inhibition and other approaches
  87. Diabetes complications and their potential prevention: Aldose reductase inhibition and other approaches
  88. Oxidative Modification of Aldose Reductase Induced by Copper Ion. Factors and Conditions Affecting the Process
  89. Free energy perturbation studies on binding of the inhibitor 5,6-dihydrobenzo[h]cinnolin-3(2H)one-2-acetic acid and its methoxylated analogs to aldose reductase
  90. Molecular dynamics simulations of the structure of aldose reductase complexed with the inhibitor tolrestat
  91. New aldose reductase inhibitors as potential agents for the prevention of long-term diabetic complications
  92. Structure-based design of an inhibitor modeled at the substrate active site of aldose reductase
  93. A Model of the Interaction of Substrates and Inhibitors with Xanthine Oxidase
  94. Conformational analysis of phthalein derivatives acting as thymidylate synthase inhibitors by means of 1H NMR and quantum chemical calculations
  95. Synthesis, Activity, and Molecular Modeling of a New Series of Tricyclic Pyridazinones as Selective Aldose Reductase Inhibitors
  96. Insight into the specificity of thymidylate synthase from molecular dynamics and free energy perturbation calculations
  97. Quantitative measurement of proton dissociation and tautomeric constants of apigeninidin
  98. Solvent effects on the tautomerism of apigeninidin
  99. Conformational analysis, molecular modeling and quantitative structure-activity relationship studies of 2,4-diamino-6,7-dimethoxy-2-substituted quinazoline α1-adrenergic antagonists
  100. QSAR Analysis in 2,4-Diamino-6,7-dimethoxy Quinoline Derivatives – α1-Adrenoceptor Antagonists – Using the Partial Least Squares (PLS) Method and Theoretical Molecular Descriptors
  101. Grid-Enabled High Throughput Virtual Screening