Research: 93
93. Devi G, Gorki V, Walter NS, Sivangula S, Sobhia ME, Jachak S, Puri R, Kaur S. Exploring the efficacy of ethnomedicinal plants of Himalayan region against the malaria parasite. Journal of Ethnopharmacology 2024, 321: 117394.
92. Kelam LM, Chhabra V, Dhiman S, Kumari D, Sobhia ME. Protein tyrosine phosphatase inhibitors: a patent review and update (2012-2023). Expert Opinion on Therapeutic Patents 2024, 34: 187-209.
91. Kumar GS, Sobhia ME. Water network chemistry to exploit the nature of catalytic water molecules in Mtb DNA gyrase: a computational study to understand the binding mechanism of fluoroquinolones. Journal of Biomolecular Structure and Dynamics 2024, 42: 725-733.
90. Kumar H, Sobhia ME. Interplay of PROTAC Complex Dynamics for Undruggable Targets: Insights into Ternary Complex Behavior and Linker Design. ACS Medicinal Chemistry Letters 2024, 15: 1306-1318.
89. Kumari S, Sobhia ME. Targeting an Old Foe for Cancer: A Molecular Dynamics Perspective to Unravel the Specific Binding Nature of 2-Methoxy Estradiol to Human β-Tubulin Isotypes. Journal of Chemical Information and Modeling 2024, 64: 4121-4133.
88. Patel DK, Kumar H, Sobhia ME. Exploring the binding dynamics of covalent inhibitors within active site of PLpro in SARS-CoV-2. Computational Biology and Chemistry 2024, 112: 108132.
87. Paul S, Kumari S, Martinek TA, Sobhia ME. De novo design of potential peptide analogs against the main protease of Omicron variant using in silico studies. Physical Chemistry Chemical Physics 2024, 26: 14006-14017.
86. Ramakrishna K, Karuturi P, Siakabinga Q, T A G, Krishnamurthy S, Singh S, Kumari S, Kumar GS, Sobhia ME, Rai SN. Indole-3 Carbinol and Diindolylmethane Mitigated β-Amyloid-Induced Neurotoxicity and Acetylcholinesterase Enzyme Activity: In Silico, In Vitro, and Network Pharmacology Study. Diseases 2024, 12: 184.
85. Babkov DA, Zhukovskaya ON, Brigadirova AA, Prilepskaya DR, Kolodina AA, Abbas AHS, Morkovnik AS, Sobhia ME, Ghosh K, Spasov AA. Discovery and evaluation of biphenyl derivatives of 2-iminobenzimidazoles as prototype dual PTP1B inhibitors and AMPK activators with in vivo antidiabetic activity. Chemical Biology & Drug Design 2023, 101: 896-914.
84. Gandhe A, Kumari S, Sobhia ME. Rational design of FXR agonists: a computational approach for NASH therapy. Molecular Diversity 2023, .
83. Gayatri SK, Chhabra V, Kumar H, Sobhia ME. Identification of prospective covalent inhibitors for SARS-CoV-2 main protease using structure-based approach. Journal of Biomolecular Structure and Dynamics 2023, 41: 7913-7930.
82. Mallick M, Prabhunath TRY, Kumari S, Sobhia ME. An in silico study of protein-protein interactions and design of novel peptides for TrkA in ameloblastoma. Journal of Biomolecular Structure and Dynamics 2023, .
81. Sobhia ME, Kumar S, Kumar H, Gandhe A, Kaushik D, Jain J, Mallick M, Bommana P, Moudgil M, Patel D. Emerging Therapies and Therapeutic Targets for Composite Liver Disease: NASH. Current Topics in Medicinal Chemistry 2023, 23: 2027-2047.
80. Tivari SR, Kokate SV, Delgado-Alvarado E, Gayke MS, Kotmale A, Patel H, Ahmad I, Sobhia ME, Kumar SG, Lara BG, Jain VD, Jadeja Y. A novel series of dipeptide derivatives containing indole-3-carboxylic acid conjugates as potential antimicrobial agents: the design, solid phase peptide synthesis, in vitro biological evaluation, and molecular docking study. RSC Advances 2023, 13: 24250-24263.
79. Kumar GS, Sobhia ME, Ghosh K. Binding affinity analysis of quinolone and dione inhibitors with Mtb-DNA gyrase emphasising the crystal water molecular transfer energy to the protein–ligand association. Molecular Simulation 2022, 48: 631-646.
78. Kumari S, Sobhia ME. Computer-Aided Molecular Design of CCR2-CCR5 Dual Antagonists for the Treatment of NASH. Journal of Bioinformatics and Systems Biology 2022, 5: 63-77.
77. Nel M, Staden ABv, Twilley D, Oosthuizen CB, Meyer D, Kumar S, Sobhia ME, Pretorius J, Lall N. Potential of succulents for eczema-associated symptoms. South African Journal of Botany 2022, 147: 1105-1111.
76. Paul S, Nadendla S, Sobhia ME. Identification of Potential ACE2-Derived Peptide Mimetics in SARS-CoV-2 Omicron Variant Therapeutics using Computational Approaches. The Journal of Physical Chemistry Letters 2022, 13: 7420-7428.
75. Singh R, Shaheer M, Sobhia ME. Molecular dynamic assisted investigation on impact of mutations in deazaflavin dependent nitroreductase against pretomanid: a computational study. Journal of Biomolecular Structure and Dynamics 2022, 1-23.
74. Radhakrishnan S, Sobhia ME. An in silico Approach for Epitope Based Vaccine Design Against Ebola virus. Archives of Microbiology & Immunology 2021, 5: 182-206.
73. Shaheer M, Singh R, Sobhia ME. Protein degradation: a novel computational approach to design protein degrader probes for main protease of SARS-CoV-2. Journal of Biomolecular Structure and Dynamics 2021, 8: 1-3.
72. Sobhia ME, Ghosh K, Sivangula S, Kumar GS. Deciphering covid-19 enigma by targeting sars-cov-2 main protease using in-silico approaches. International Journal of Pharmaceutical Sciences and Research 2021, 12: 3104-3119.
71. Sobhia ME, Ghosh K, Sivangula S, Kumar S, Singh H. Identification of potential SARS-CoV-2 M pro inhibitors integrating molecular docking and water thermodynamics. Journal of Biomolecular Structure and Dynamics 2021, 1-11.
70. Sobhia ME, Kumar GS, Sivangula S, Ghosh K, Singh H, Haokip T, Gibson J. Rapid structure-based identification of potential SARS-CoV-2 main protease inhibitors. Future Medicinal Chemistry 2021, 13: .
69. Kumar G, Godavari AG, Tambat R, Kumar S, Nandanwar H, Sobhia ME, Jachak SM. Synthesis, biological evaluation and computational studies of acrylohydrazide derivatives as potential Staphylococcus aureus NorA efflux pump inhibitors. Bioorganic Chemistry 2020, 1: 10422.
68. Kumar V, Jhamb SS, Sobhia ME. Cell wall permeability assisted virtual screening to identify potential direct InhA inhibitors of Mycobacterium tuberculosis and their biological evaluation. Journal of Biomolecular Structure and Dynamics 2018, 36: 3274-3290.
67. Shinde RN, Kumar GS, Eqbal S, Sobhia ME. Screening and identification of potential PTP1B allosteric inhibitors using in silico and in vitro approaches. PLoS One 2018, 13: e0199020.
66. Kumar V, Sobhia ME. Molecular dynamics-based investigation of InhA substrate binding loop for diverse biological activity of direct InhA inhibitors. Journal of Biomolecular Structure and Dynamics 2016, 34: 2434-52.
65. Devasari N, Dora CP, Singh C, Paidi SR, Kumar V, Sobhia ME, Suresh S. Inclusion complex of erlotinib with sulfobutyl ether-β-cyclodextrin: Preparation, characterization, in silico, in vitro and in vivo evaluation. Carbohydrate Polymers 2015, 134: 547-556.
64. Grewal BK, Bhat J, Sobhia ME. Molecular dynamics approach to probe PKCβII-ligand interactions and influence of crystal water molecules on these interactions. Expert Opinion on Therapeutic Targets 2015, 19: 13-23.
63. Grover J, Bhatt N, Kumar V, Patel NK, Gondaliya BJ and Sobhia ME. 2,5-Diaryl-1,3,4-oxadiazoles as selective COX-2 inhibitors and anti-inflammatory agents. RSC Advances 2015, 5: 45535-45544.
62. Iyer P, Bolla J, Kumar V, Gill MS, Sobhia ME. In silico identification of targets for a novel scaffold, 2-thiazolylimino-5-benzylidin-thiazolidin-4-one. Molecular Diversity 2015, 19: 855-70.
61. Kumar V, Sobhia ME. Molecular Dynamics Assisted Mechanistic Study of Isoniazid-Resistance against Mycobacterium tuberculosis InhA. PLoS One 2015, 10: e0144635.
60. Singh C, Koduri LVSK, Kumar UA, Bhatt TD, Kumar V, Sobhia ME. Attenuation potential of rifampicin-phospholipid complex in murine hepatotoxicity model. Journal of Drug Delivery Science and Technology 2015, 30: 225-231.
59. Balupuri A, Sobhia ME. Exploring a model of human chemokine receptor CCR2 in presence of TAK779: A membrane based molecular dynamics study. Journal of Molecular Structure 2014, 1063: 131-138.
58. Grewal BK, Krishnan RV, Sobhia ME. Structural basis of conformational variance in phosphorylated and non-phosphorylated states of PKCβII. Proteins: Structure, Function, and Bioinformatics 2014, 82: 1332-1347.
57. Grover J, Kumar V, Singh V, Bairwa K, Sobhia ME, Jachak SM. Synthesis, biological evaluation, molecular docking and theoretical evaluation of ADMET properties of nepodin and chrysophanol derivatives as potential cyclooxygenase (COX-1, COX-2) inhibitors. European Journal of Medicinal Chemistry 2014, 80: 47-56.
56. Grover J, Kumar V, Sobhia ME, Jachak SM. Synthesis, biological evaluation and docking analysis of 3-methyl-1-phenylchromeno[4,3-c]pyrazol-4(1H)-ones as potential cyclooxygenase-2 (COX-2) inhibitors. Bioorganic & Medicinal Chemistry Letters 2014, 24: 4638-4642.
55. Kumar V, Sobhia ME. Insights into the bonding pattern for characterizing the open and closed state of the substrate-binding loop in Mycobacterium tuberculosis InhA. Future Medicinal Chemistry 2014, 6: 605-616.
54. Patro NM, Sultana A, Terao K, Nakata D, Jo A, Urano A, Ishida Y, Gorantla RN, Pandit V, Devi K, Rohit S, Grewal BK, Sobhia ME, Suresh A, Ekbote VK and Suresh S. Comparison and correlation of in vitro, in vivo and in silico evaluations of alpha, beta and gamma cyclodextrin complexes of curcumin. Journal of Inclusion Phenomena and Macrocyclic Chemistry 2014, 78: 471-483.
53. Paul ML, Kaur A, Geete A, Sobhia ME. Essential gene identification and drug target prioritization in Leishmania species. Molecular BioSystems 2014, 10: 1184-1195.
52. Singh S, Raju K, Jatekar D, Dinesh N, Paul MS, Sobhia ME. Leishmania donovani eukaryotic initiation factor 5A: Molecular characterization, localization and homology modelling studies. Microbial Pathogenesis 2014, 73: 37-46.
51. Divya PS, Jain K and Sobhia ME. From peptides to peptidomimetics: rational design of potential PKC-β II inhibitors. Medicinal Chemistry Research 2013, 22: 625-634.
50. Grewal BK and Sobhia ME. Scaffold Hopping for Identification of Novel PKCβII Inhibitors Based on Ligand and Structural Approaches, Virtual Screening and Molecular Dynamics Study. Combinatorial Chemistry & High Throughput Screening 2013, 17: 2-11.
49. Kare P, Bhat J and Sobhia ME. Structure-based design and analysis of MAO-B inhibitors for Parkinson's disease: using in silico approaches. Molecular Diversity 2013, 17: 111-122.
48. Kumar V and Sobhia ME. Characterisation of the flexibility of substrate binding loop in the binding of direct InhA inhibitors. International Journal of Computational Biology and Drug Design 2013, 6: 318-342.
47. Rohit S, Balupuri A, Sobhia ME. In silico design of peptidomimetics for PKC-β II inhibition: perspectives for diabetic cardiomyopathy therapy. Medicinal Chemistry Research 2013, 22: 3794-3801.
46. Shinde RN and Sobhia ME. Binding and discerning interactions of PTP1B allosteric inhibitors: novel insights from molecular dynamics simulations. Journal of Molecular Graphics and Modelling 2013, 45C: 98-110.
45. Singh R and Sobhia ME. Structure prediction and molecular dynamics simulations of a G-protein coupled receptor: human CCR2 receptor. Journal of Biomolecular Structure and Dynamics 2013, 31: 694-715.
44. Singh R, Balupuri A and Sobhia ME. Development of 3D-pharmacophore model followed by successive virtual screening, molecular docking and ADME studies for the design of potent CCR2 antagonists for inflammation-driven diseases. Molecular Simulation 2013, 39: 49-58.
43. Sobhia ME, Grewal BK, Ml SP, Patel J, Kaur A, Haokip T and Kokkula A. Protein kinase C inhibitors: a patent review (2008 - 2009). Expert Opinion on Therapeutic Patents 2013, 23: 1297-1315.
42. Sobhia ME, Grewal BK, Paul ML, Patel J, Kaur A, Haokip T and Kokkula A. Protein kinase C inhibitors: a patent review (2010 - present). Expert Opinion on Therapeutic Patents 2013, 23: 1451-1468.
41. Ajay D and Sobhia ME. Identification of novel, less toxic PTP-LAR inhibitors using in silico strategies: pharmacophore modeling, SADMET-based virtual screening and docking. Journal of Molecular Modeling 2012, 18: 187-201.
40. Chavan S, Pawar S, Singh R and Sobhia ME. Binding site characterization of G protein-coupled receptor by alanine-scanning mutagenesis using molecular dynamics and binding free energy approach: application to C-C chemokine receptor-2 (CCR2). Molecular Diversity 2012, 16: 401-413.
39. Grewal BK and Sobhia ME. Identification of specific features of inhibition of PKCβII and its potential lead by shape-based virtual screening and molecular docking studies. Bioorganic & Medicinal Chemistry Letters 2012, 22: 4672-4677.
38. Grewal BK and Sobhia ME. Theoretical investigations on maleimide and its indolyl derivatives: rational drug design approach for PKC-βII inhibitors. Journal of Molecular Structure 2012, 1029: 35-44.
37. Hymavati, Kumar V and Sobhia ME. Implication of crystal water molecules in inhibitor binding at ALR2 active site. Computational and Mathematical Methods in Medicine 2012, 2012: Article ID 541594.
36. Nagarajan S, Arjun P, Raaman N, Shah A, Sobhia ME and Das TM. Stereoselective synthesis of sugar-based β-lactam derivatives: Docking studies and its biological evaluation. Tetrahedron 2012, 68: 3037-3045.
35. Shinde RN and Sobhia ME. Geometrical criteria for characterizing open and closed states of WPD-loop in PTP1B. Journal of Molecular Structure 2012, 1017: 79-83.
34. Shinde RN, Srikanth K and Sobhia ME. Insights into the permeability of drugs and drug-like molecules from MI-QSAR and HQSAR studies. Journal of Molecular Modeling 2012, 18: 947-962.
33. Sobhia ME, Grewal BK, Bhat J, Rohit S and Punia V. Protein kinase C βII in diabetic complications: survey of structural, biological and computational studies. Expert Opinion on Therapeutic Targets 2012, 16: 325-344.
32. Sobhia ME, Shah A, Shinde R, Kare P, Hymavathi V and Chavan S. Induced fit binding of aldose reductase inhibitors to AKR1B10. Medicinal Chemistry Research 2012, 21: 1245-1252.
31. Ajay D and Sobhia ME. Simplified Receptor Based Pharmacophore Approach to Retrieve Potent PTP-LAR Inhibitors Using Apoenzyme. Current Computer-Aided Drug Design 2011, 7: 159-172.
30. Chavan S, Bhayye S and Sobhia ME. Molecular dynamics directed CoMFA studies on carbocyclic neuraminidase inhibitors. Molecular Diversity 2011, 15: 979-987.
29. Chavan S, Sing R, Hymavathi V, Kare P, Shah A and Sobhia ME. MD studies on Neuraminidase for probing binding pose of its inhibitors. Medicinal Chemistry Research 2011, 20: 1680-1686.
28. Divya PS, Grewal BK and Sobhia ME. 2D and 3D QSAR analyses to predict favorable substitution sites in anilino-monoindolylmaleimides acting as PKCβII selective inhibitors. Medicinal Chemistry Research 2011, 20: 1188-1199.
27. Jain K, Ajay D, Sobhia ME. Targeting PKC-β II and PKB Connection: Design of Dual Inhibitors. Molecular Informatics 2011, 30: 329-344.
26. Jain K, Sobhia ME. Targeting PKC-β II by Peptides and Peptidomimetics Derived from RACK 1: An In Silico Approach. Molecular Informatics 2011, 30: 45-62.
25. Kumar H, Kumar R, Grewal BK and Sobhia ME. Insights into the Structural Requirements of PKCβII Inhibitors Based on HQSAR and CoMSIA Analyses. Chemical Biology & Drug Design 2011, 78: 283-288.
24. Kumar H, Shah A and Sobhia ME. Novel insights into the structural requirements for the design of selective and specific aldose reductase inhibitors. Journal of Molecular Modeling 2011, 18: 1791-1799.
23. Singh R and Sobhia ME. Synergistic application of target structure based alignment and 3D-QSAR study of protein tyrosine phosphatase 1B (PTP1B) inhibitors. Medicinal Chemistry Research 2011, 20: 714-725.
22. Kumar R, Shinde RN, Ajay D and Sobhia ME. Probing Interaction Requirements in PTP1B Inhibitors: A Comparative Molecular Dynamics Study. Journal of Chemical Information and Modeling 2010, 50: 1147-1158.
21. Shinde R and Sobhia ME. Role of Alpha 7 Helix In The Binding Of PTP-1B Allosteric Inhibitors. Medicinal Chemistry Research 2010, 19: S121-S122.
20. Singh R and Sobhia ME. Homology modeling of human CCR2 receptor. Medicinal Chemistry Research 2010, 20: 1704-1712.
19. Kumar S, Chawla G, Sobhia ME and Bansal AK. Characterization of solid-state forms of mebendazole. Die Pharmazie 2008, 63: 136-143.
18. Nair PC and Sobhia ME. Fingerprint directed scaffold hopping for identification of CCR2 antagonists. Journal of Chemical Information and Modeling 2008, 48: 1891-1902.
17. Nair PC and Sobhia ME. Quantitative structure activity relationship studies on thiourea analogues as influenza virus neuraminidase inhibitors. European Journal of Medicinal Chemistry 2008, 43: 293-299.
16. Nair PC, Srikanth K and Sobhia ME. QSAR studies on CCR2 antagonists with chiral sensitive hologram descriptors. Bioorganic & Medicinal Chemistry Letters 2008, 18: 1323-1330.
15. Sobhia ME and Nair PC. Comparative QSTR studies for predicting mutagenicity of nitro compounds. Journal of Molecular Graphics and Modelling 2008, 26: 916-934.
14. Sobhia ME, Srikanth K and Nair PC. Probing the Structural and Topological Requirements for CCR2 antagonism: Holographic QSAR for indolopiperidine derivatives. Bioorganic & Medicinal Chemistry Letters 2008, 18: 1450-1456.
13. Nair PC and Sobhia ME. CoMFA based de novo design of pyridazine analogs as PTP1B inhibitors. Journal of Molecular Graphics and Modelling 2007, 26: 117-123.
12. Khanna S, Sobhia ME and Bharatam PV. Additivity of molecular fields: CoMFA study on dual activators of PPARalpha and PPARgamma. Journal of Medicinal Chemistry 2005, 48: 3015-3025.
11. Kumar S, Ramachandran U and Sobhia ME. L-Menthol as new scaffold for designing chiral phase-transfer catalysts. Tetrahedron Asymmetry 2005, 16: 2599-2605.
10. Sobhia ME and Bharatam PV. Comparative molecular similarity indices analysis (CoMSIA) studies of 1,2-naphthoquinone derivatives as PTP1B inhibitors. Bioorganic & Medicinal Chemistry 2005, 13: 2331-2338.
9. Thilagavathi R, Kumar R, Aparna V, Sobhia ME, Gopalakrishnan B and Chakraborti AK. Three-dimensional quantitative structure (3-D QSAR) activity relationship studies on imidazolyl and N-pyrrolyl heptenoates as 3-hydroxy-3-methylglutaryl-CoA reductase (HMGR) inhibitors by comparative molecular similarity indices analysis (CoMSIA). Bioorganic & Medicinal Chemistry Letters 2005, 15: 1027-1032.
8. Aboye TL, Sobhia ME and Bharatam PV. 3D-QSAR studies of pyruvate dehydrogenase kinase inhibitors based on a divide and conquer strategy. Bioorganic & Medicinal Chemistry 2004, 12: 2709-2715.
7. Babu MA, Sobhia ME, Sharma M, Khanna S, Bharatam PV and Kaskhedikar SG. 3D-QSAR CoMFA CoMSIA studies on indomethacin derivatives as selective cyclooxygenase-2 inhibitors. Indian Journal of Pharmaceutical Sciences 2004, 66: 613-620.
6. Chakraborti AK, Gopalakrishnan B, Sobhia ME and Malde A. 3D-QSAR studies of indole derivatives as phosphodiesterase IV inhibitors. European Journal of Medicinal Chemistry 2003, 38: 975-982.
5. Chakraborti AK, Gopalakrishnan B, Sobhia ME and Malde A. 3D-QSAR studies on thieno[3,2-d]pyrimidines as phosphodiesterase IV inhibitors. Bioorganic & Medicinal Chemistry Letters 2003, 13: 1403-1408.
4. Chakraborti AK, Gopalakrishnan B, Sobhia ME and Malde A. Comparative molecular field analysis (CoMFA) of phthalazine derivatives as phosphodiesterase IV inhibitors. Bioorganic & Medicinal Chemistry Letters 2003, 13: 2473-2479.
3. Chakraborti AK, Gopalakrishnan B, Sobhia ME, Malde A. 3D-OSAR Analysis of Substituted 1, 3, 4-triaryl-3-pyrrolin-2-ones as Selective Cyclooxygenase-2-Inhibitors. Indian Journal of Pharmaceutical Sciences 2003, 65: 244-249.
2. Desiraju G, Gopalakrishnan B, Jetti R, Nagaraju A, Raveendra D, Sarma J, Sobhia ME and Thilagavathi R. Computer-Aided design of selective COX-2 inhibitors: Comparative molecular field analysis, comparative molecular similarity indices analysis, and docking studies of some 1,2-Diarylimidazole derivatives. Journal of Medicinal Chemistry 2002, 45: 4847-4857.
1. Desiraju G, Sarma J, Raveendra D, Gopalakrishnan B, Thilagavathi R, Sobhia ME, Jetti R and Nagaraju A. Computer-aided design of selective COX-2 inhibitors: comparative molecular field analysis and docking studies of some 3,4-diaryloxazolone derivatives. Journal of Physical Organic Chemistry 2001, 14: 481-487.
Reviews: 7
7. Kamble P, Nagar PR, Bhakhar KA, Garg P, Sobhia ME, Naidu S, Bharatam PV. Cancer pharmacoinformatics: Databases and analytical tools. Functional & Integrative Genomics 2024, 24: 166.
6. Sobhia ME, Kumar H, Kumari S. Bifunctional robots inducing targeted protein degradation. European Journal of Medicinal Chemistry 2023, 255: 115384.
5. Sobhia ME, Ghosh K, Kumar GS, Sivangula S, Laddha K, Kumari S, Kumar H. The Role of Water Network Chemistry in Proteins: A Structural Bioinformatics Perspective in Drug Discovery and Development. Current Topics in Medicinal Chemistry 2022, .
4. Sobhia ME, Kumar GS, Mallick A, Singh H, Kumar K, Chaurasiya M, Singh M, Gera N, Deverakonda S, Baghel V. Computational and Biological Investigations on Abl1 Tyrosine Kinase: A Review. Current Drug Targets 2021, 22: 38-51.
3. Sobhia ME, Ghosh K, Singh A, Sul K, Singh M, Kumar R, Sandeep, Merugu S, Donempudi S. A Multi-perspective Review of Dengue Research. Current Drug Targets 2019, 20: 1550-1562.
2. Sobhia ME, Paul S, Shinde R, Potluri M, Gundam V, Kaur A and Haokip T. Protein tyrosine phosphatase inhibitors: a patent review (2002 - 2011). Expert Opinion on Therapeutic Patents 2012, 22: 125-153.
1. Sobhia ME and Singh R. Rational design of CCR2 antagonists: A survey of computational studies. Expert Opinion on Drug Discovery 2010, 5: 543-547.