Isoprenylcysteine carboxyl methyltransferase inhibitors: QSAR, docking and molecular dynamics studies

[1]  P. Achary,et al.  Evaluation of molecular structure based descriptors for the prediction of pEC50(M) for the selective adenosine A2A Receptor , 2021 .

[2]  A. Toropova,et al.  Combinations of graph invariants and attributes of simplified molecular input-line entry system (SMILES) to build up models for sweetness. , 2019, Food research international.

[3]  Robert B. Kargbo Treatment of Cancers by Inhibition of Isoprenylcysteine Carboxyl Methyltransferase. , 2019, ACS medicinal chemistry letters.

[4]  F. Mollinedo,et al.  A potent isoprenylcysteine carboxylmethyltransferase (ICMT) inhibitor improves survival in Ras-driven acute myeloid leukemia. , 2019, Journal of medicinal chemistry.

[5]  Le Zhang,et al.  Progress in molecular docking , 2019, Quantitative Biology.

[6]  Cinque S. Soto,et al.  Molecular Docking , 2018 .

[7]  J. Hageman,et al.  QSAR-based molecular signatures of prenylated (iso)flavonoids underlying antimicrobial potency against and membrane-disruption in Gram positive and Gram negative bacteria , 2018, Scientific Reports.

[8]  Andrey A. Toropov,et al.  CORAL: QSAR models for carcinogenicity of organic compounds for male and female rats , 2018, Comput. Biol. Chem..

[9]  Guo Xia,et al.  Bandwidth correction for LED chromaticity based on Levenberg-Marquardt algorithm , 2017, Applied Optics and Photonics China.

[10]  Andrey A Toropov,et al.  The index of ideality of correlation: A criterion of predictive potential of QSPR/QSAR models? , 2017, Mutation research.

[11]  A. Toropova,et al.  Quasi-SMILES and nano-QFPR: The predictive model for zeta potentials of metal oxide nanoparticles , 2016 .

[12]  Murat Kayri,et al.  Predictive Abilities of Bayesian Regularization and Levenberg–Marquardt Algorithms in Artificial Neural Networks: A Comparative Empirical Study on Social Data , 2016 .

[13]  Kyle V. Butler,et al.  Non-Substrate Based, Small Molecule Inhibitors of the Human Isoprenylcysteine Carboxyl Methyltransferase. , 2016, MedChemComm.

[14]  Youzuo Lin,et al.  A Computationally Efficient Parallel Levenberg-Marquardt Algorithm for Large-Scale Big-Data Inversion , 2015 .

[15]  E. Benfenati,et al.  CORAL: prediction of binding affinity and efficacy of thyroid hormone receptor ligands. , 2015, European journal of medicinal chemistry.

[16]  E. Benfenati,et al.  CORAL: Model for octanol/water partition coefficient , 2015 .

[17]  Nazri Mohd Nawi,et al.  Data classification using metaheuristic Cuckoo Search technique for Levenberg Marquardt back propagation (CSLM) algorithm , 2015 .

[18]  Mukesh C. Sharma,et al.  Pharmacophore modeling and atom-based 3D-QSAR studies on amino derivatives of indole as potent isoprenylcysteine carboxyl methyltransferase (Icmt) inhibitors , 2015 .

[19]  Andrey A Toropov,et al.  CORAL software: prediction of carcinogenicity of drugs by means of the Monte Carlo method. , 2014, European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences.

[20]  P. Achary,et al.  Simplified molecular input line entry system-based optimal descriptors: QSAR modelling for voltage-gated potassium channel subunit Kv7.2 , 2014, SAR and QSAR in environmental research.

[21]  Paola Gramatica,et al.  QSARINS: A new software for the development, analysis, and validation of QSAR MLR models , 2013, J. Comput. Chem..

[22]  Hong‐yu Li,et al.  Targeting mutant KRAS for anticancer therapeutics: a review of novel small molecule modulators. , 2013, Journal of medicinal chemistry.

[23]  Mei Wang,et al.  Functionalized indoleamines as potent, drug-like inhibitors of isoprenylcysteine carboxyl methyltransferase (Icmt). , 2013, European journal of medicinal chemistry.

[24]  A. Lyapustin,et al.  Assessment of Polarization Effect on Efficiency of Levenberg-Marquardt Algorithm in Case of Thin Atmosphere Over Black Surface , 2012 .

[25]  R. Gibbs,et al.  S-Farnesyl-Thiopropionic Acid (FTPA) Triazoles as Potent Inhibitors of Isoprenylcysteine Carboxyl Methyltransferase. , 2012, ACS medicinal chemistry letters.

[26]  K. Weigel,et al.  Predicting complex quantitative traits with Bayesian neural networks: a case study with Jersey cows and wheat , 2011, BMC Genetics.

[27]  R. Gibbs,et al.  Lipid and sulfur substituted prenylcysteine analogs as human Icmt inhibitors. , 2011, Bioorganic & medicinal chemistry letters.

[28]  P. Slattum,et al.  Discovery and SAR of methylated tetrahydropyranyl derivatives as inhibitors of isoprenylcysteine carboxyl methyltransferase (ICMT). , 2011, Journal of medicinal chemistry.

[29]  R. Gibbs,et al.  Probing the isoprenylcysteine carboxyl methyltransferase (Icmt) binding pocket: sulfonamide modified farnesyl cysteine (SMFC) analogs as Icmt inhibitors. , 2011, Bioorganic & medicinal chemistry letters.

[30]  K. Roy,et al.  Further exploring rm2 metrics for validation of QSPR models , 2011 .

[31]  P. Casey,et al.  Amino derivatives of indole as potent inhibitors of isoprenylcysteine carboxyl methyltransferase. , 2010, Journal of medicinal chemistry.

[32]  B. Chromy,et al.  Efficient maximum likelihood estimator fitting of histograms , 2010, Nature Methods.

[33]  Walter Filgueira de Azevedo,et al.  Molecular docking algorithms. , 2008, Current drug targets.

[34]  A. Carroll,et al.  Aplysamine 6, an alkaloidal inhibitor of Isoprenylcysteine carboxyl methyltransferase from the sponge Pseudoceratina sp. , 2008, Journal of natural products.

[35]  A. Carroll,et al.  Spermatinamine, the first natural product inhibitor of isoprenylcysteine carboxyl methyltransferase, a new cancer target. , 2007, Bioorganic & medicinal chemistry letters.

[36]  Alexander G. Loukianov,et al.  Discrete-Time Adaptive Backstepping Nonlinear Control via High-Order Neural Networks , 2007, IEEE Transactions on Neural Networks.

[37]  L.M. Tolbert,et al.  Fault Diagnostic System for a Multilevel Inverter Using a Neural Network , 2007, IEEE Transactions on Power Electronics.

[38]  R. Baron,et al.  Quantitative structure-activity relationship (QSAR) of indoloacetamides as inhibitors of human isoprenylcysteine carboxyl methyltransferase. , 2007, Bioorganic & medicinal chemistry letters.

[39]  Tshilidzi Marwala,et al.  Bayesian Training of Neural Networks Using Genetic Programming , 2006, The 2006 IEEE International Joint Conference on Neural Network Proceedings.

[40]  R. Gibbs,et al.  Amide-substituted farnesylcysteine analogs as inhibitors of human isoprenylcysteine carboxyl methyltransferase. , 2006, Bioorganic & medicinal chemistry letters.

[41]  R. Gibbs,et al.  Synthesis of desthio prenylcysteine analogs: sulfur is important for biological activity. , 2005, Bioorganic & medicinal chemistry letters.

[42]  R. Baron,et al.  A small-molecule inhibitor of isoprenylcysteine carboxyl methyltransferase with antitumor activity in cancer cells. , 2005, Proceedings of the National Academy of Sciences of the United States of America.

[43]  D. M. Titterington,et al.  Bayesian Methods for Neural Networks and Related Models , 2004 .

[44]  David J. C. MacKay,et al.  Comparison of Approximate Methods for Handling Hyperparameters , 1999, Neural Computation.

[45]  Christopher M. Bishop,et al.  A Hierarchical Latent Variable Model for Data Visualization , 1998, IEEE Trans. Pattern Anal. Mach. Intell..

[46]  Daniel A. Gschwend,et al.  Molecular docking towards drug discovery , 1996, Journal of molecular recognition : JMR.

[47]  M. F. Møller A Scaled Conjugate Gradient Algorithm for Fast Supervised Learning , 1990 .

[48]  P. Achary,et al.  Quantitative Structure–Activity Relationships (QSARs) Study for KCNQ Genes (Kv7) and Drug Discovery , 2021 .

[49]  Mark Beale,et al.  Neural Network Toolbox™ User's Guide , 2015 .

[50]  R. Gibbs,et al.  Amide-modified prenylcysteine based Icmt inhibitors: Structure-activity relationships, kinetic analysis and cellular characterization. , 2012, Bioorganic & medicinal chemistry.

[51]  A. Jain,et al.  Validation of QSAR Models-Strategies and Importance , 2011 .

[52]  A. Tropsha,et al.  Beware of q2! , 2002, Journal of molecular graphics & modelling.