Optimizing Electrostatic Similarity for Virtual Screening: A New Methodology
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Pilar Martínez Ortigosa | P. M. Ortigosa | Horacio Pérez-Sánchez | Juana López Redondo | Savíns Puertas-Martín | P. Ortigosa | H. Sánchez | S. Puertas-Martín | J. L. Redondo
[1] A. Moon,et al. A natural piper-amide-like compound NED-135 exhibits a potent inhibitory effect on the invasive breast cancer cells. , 2015, Chemico-biological interactions.
[2] J. A. Grant,et al. Potent fibrinolysis inhibitor discovered by shape and electrostatic complementarity to the drug tranexamic acid. , 2013, Journal of medicinal chemistry.
[3] Y. Pommier,et al. Discovery of selective inhibitors of tyrosyl-DNA phosphodiesterase 2 by targeting the enzyme DNA-binding cleft. , 2016, Bioorganic & medicinal chemistry letters.
[4] Juana López Redondo,et al. Preference-based multi-objectivization applied to decision support for High-Pressure Thermal processes in food treatment , 2019, Appl. Soft Comput..
[5] Yuegang Zhang,et al. The potency-insolubility conundrum in pharmaceuticals: Mechanism and solution for hepatitis C protease inhibitors. , 2015, Biophysical chemistry.
[6] Kunal Roy,et al. How far can virtual screening take us in drug discovery? , 2013, Expert opinion on drug discovery.
[7] Anthony Nicholls,et al. Analysis of SM8 and Zap TK calculations and their geometric sensitivity , 2010, J. Comput. Aided Mol. Des..
[8] Alberto Massarotti,et al. ZINClick: A Database of 16 Million Novel, Patentable, and Readily Synthesizable 1, 4-Disubstituted Triazoles , 2014, J. Chem. Inf. Model..
[9] Boglárka G.-Tóth,et al. A planar single-facility competitive location and design problem under the multi-deterministic choice rule , 2017, Comput. Oper. Res..
[10] Dusanka Janezic,et al. LiSiCA: A Software for Ligand-Based Virtual Screening and Its Application for the Discovery of Butyrylcholinesterase Inhibitors , 2015, J. Chem. Inf. Model..
[11] J. A. Grant,et al. A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape , 1996, J. Comput. Chem..
[12] Juan G. Santiago,et al. Modelling and optimization applied to the design of fast hydrodynamic focusing microfluidic mixer for protein folding , 2018, Journal of Mathematics in Industry.
[13] Pengyu Ren,et al. From in Silico Discovery to intra-Cellular Activity: Targeting JNK-Protein Interactions with Small Molecules. , 2012, ACS medicinal chemistry letters.
[14] Francesca Perruccio,et al. HPPD: Ligand- and Target-Based Virtual Screening on a Herbicide Target , 2010, J. Chem. Inf. Model..
[15] Pekka Tiikkainen,et al. Critical Comparison of Virtual Screening Methods against the MUV Data Set , 2009, J. Chem. Inf. Model..
[16] Hongwei Jin,et al. Discovery of new GSK-3β inhibitors through structure-based virtual screening. , 2018, Bioorganic & medicinal chemistry letters.
[17] Pin-Chih Su,et al. Discovery of a novel and potent class of F. tularensis enoyl-reductase (FabI) inhibitors by molecular shape and electrostatic matching. , 2012, Journal of medicinal chemistry.
[18] Guo-Wei Wei,et al. Parameterization of a geometric flow implicit solvation model , 2013, J. Comput. Chem..
[19] Jae U. Jung,et al. Peptide inhibition of p22phox and Rubicon interaction as a therapeutic strategy for septic shock. , 2016, Biomaterials.
[20] Ashutosh Kumar,et al. Application of Shape Similarity in Pose Selection and Virtual Screening in CSARdock2014 Exercise , 2016, J. Chem. Inf. Model..
[21] P. M. Ortigosa,et al. OptiPharm: An evolutionary algorithm to compare shape similarity , 2019, Scientific Reports.
[22] M. Botta,et al. A fast virtual screening approach to identify structurally diverse inhibitors of trypanothione reductase. , 2011, Bioorganic & medicinal chemistry letters.
[23] Xiaofeng Liu,et al. SHAFTS: A Hybrid Approach for 3D Molecular Similarity Calculation. 1. Method and Assessment of Virtual Screening , 2011, J. Chem. Inf. Model..
[24] Oakland J. Peters,et al. Predicting new indications for approved drugs using a proteochemometric method. , 2012, Journal of medicinal chemistry.
[25] Ana Rodriguez,et al. Optimization of physicochemical properties for 4-anilinoquinazoline inhibitors of trypanosome proliferation. , 2017, European journal of medicinal chemistry.
[26] Wei Li,et al. Identifying Novel Molecular Structures for Advanced Melanoma by Ligand-Based Virtual Screening , 2009, J. Chem. Inf. Model..
[27] M. Gochin,et al. Identification of fragments targeting an alternative pocket on HIV-1 gp41 by NMR screening and similarity searching. , 2013, Bioorganic & medicinal chemistry letters.
[28] Julen Oyarzabal,et al. Novel approach for chemotype hopping based on annotated databases of chemically feasible fragments and a prospective case study: new melanin concentrating hormone antagonists. , 2009, Journal of medicinal chemistry.
[29] Chang-Guo Zhan,et al. Ligand-Based Virtual Screening Approach Using a New Scoring Function , 2012, J. Chem. Inf. Model..
[30] J. A. Grant,et al. A Gaussian Description of Molecular Shape , 1995 .
[31] Gábor Imre,et al. Screen3D: A Novel Fully Flexible High-Throughput Shape-Similarity Search Method , 2014, J. Chem. Inf. Model..
[32] Ashutosh Kumar,et al. Advances in the Development of Shape Similarity Methods and Their Application in Drug Discovery , 2018, Front. Chem..
[33] Gary Tresadern,et al. A comparison of ligand based virtual screening methods and application to corticotropin releasing factor 1 receptor. , 2009, Journal of molecular graphics & modelling.
[34] Paul C D Hawkins,et al. Ligand-Based Methods in GPCR Computer-Aided Drug Design. , 2018, Methods in molecular biology.
[35] David S. Wishart,et al. DrugBank 5.0: a major update to the DrugBank database for 2018 , 2017, Nucleic Acids Res..
[36] T. Halgren. Potential energy functions. , 1995, Current opinion in structural biology.
[37] Minghao Zheng,et al. Enhancing Molecular Shape Comparison by Weighted Gaussian Functions , 2013, J. Chem. Inf. Model..
[38] Zheng Zhu,et al. Structure‐based discovery of clinically approved drugs as Zika virus NS2B‐NS3 protease inhibitors that potently inhibit Zika virus infection in vitro and in vivo , 2017, Antiviral research.