Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1

Cited by (1,077)

Items 1,001–1,077 of 1,077

1. Chemo- and site-selective derivatizations of natural products enabling biological studies
   Robles, Omar, Romo, Daniel · 2014 · Nat. Prod. Rep.
2. Preliminary studies of a novel bifunctional metal chelator targeting Alzheimer's amyloidogenesis
   Dedeoglu, Alpaslan, Cormier, Kerry, Payton, Sandra, Tseitlin, Katya A., Kremsky, Jonathan N., Lai, Li, Li, Xiaohua, Moir, Robert D., Tanzi, Rudolph E., Bush, Ashley I. et al. · 2004 · Experimental Gerontology
3. Hypoxia Inducible Factor Pathway Inhibitors as Anticancer Therapeutics
   Burroughs, Sarah K, Kaluz, Stefan, Wang, Danzhu, Wang, Ke, Van Meir, Erwin G, Wang, Binghe · 2013 · Future Medicinal Chemistry
4. From physicochemistry to absorption and distribution: predictive mechanistic modelling and computational tools
   Willmann, Stefan, Lippert, Jörg, Schmitt, Walter · 2005 · Expert Opinion on Drug Metabolism & Toxicology
5. Modulatory profiling identifies mechanisms of small molecule-induced cell death
   Wolpaw, Adam J., Shimada, Kenichi, Skouta, Rachid, Welsch, Matthew E., Akavia, Uri David, Pe'er, Dana, Shaik, Fatima, Bulinski, J. Chloe, Stockwell, Brent R. · 2011 · Proceedings of the National Academy of Sciences
6. Applications of Human Pharmacokinetic Prediction in First-in-Human Dose Estimation
   Zou, Peng, Yu, Yanke, Zheng, Nan, Yang, Yongsheng, Paholak, Hayley J., Yu, Lawrence X., Sun, Duxin · 2012 · The AAPS Journal
7. Small‐molecule protein–protein interaction inhibitors: Therapeutic potential in light of molecular size, chemical space, and ligand binding efficiency considerations
   Buchwald, Peter · 2010 · IUBMB Life
8. Structure-Based Design of β-Site APP Cleaving Enzyme 1 (BACE1) Inhibitors for the Treatment of Alzheimer’s Disease
   Yuan, Jing, Venkatraman, Shankar, Zheng, Yajun, McKeever, Brian M., Dillard, Lawrence W., Singh, Suresh B. · 2013 · Journal of Medicinal Chemistry
9. Targeting intrinsically disordered proteins at the edge of chaos
   Ruan, Hao, Sun, Qi, Zhang, Weilin, Liu, Ying, Lai, Luhua · 2019 · Drug Discovery Today
10. Machine Learning in Pharmacometrics: Opportunities and Challenges
    McComb, Mason, Bies, Robert, Ramanathan, Murali · 2022 · British Journal of Clinical Pharmacology
11. Targeting protein–protein interactions, a wide open field for drug design
    Bakail, May, Ochsenbein, Francoise · 2016 · Comptes Rendus. Chimie
12. Exploring new targets and chemical space with affinity selection-mass spectrometry
    Prudent, Renaud, Annis, D. Allen, Dandliker, Peter J., Ortholand, Jean-Yves, Roche, Didier · 2020 · Nature Reviews Chemistry
13. iPPI-DB: a manually curated and interactive database of small non-peptide inhibitors of protein–protein interactions
    Labbé, Céline M., Laconde, Guillaume, Kuenemann, Mélaine A., Villoutreix, Bruno O., Sperandio, Olivier · 2013 · Drug Discovery Today
14. Badapple: promiscuity patterns from noisy evidence
    Yang, Jeremy J., Ursu, Oleg, Lipinski, Christopher A., Sklar, Larry A., Oprea, Tudor I., Bologa, Cristian G. · 2016 · Journal of Cheminformatics
15. Community Health Care: Therapeutic Opportunities in the Human Microbiome
    Sonnenburg, Justin L., Fischbach, Michael A. · 2011 · Science Translational Medicine
16. 20-Hydroxyecdysone, from Plant Extracts to Clinical Use: Therapeutic Potential for the Treatment of Neuromuscular, Cardio-Metabolic and Respiratory Diseases
    Dinan, Laurence, Dioh, Waly, Veillet, Stanislas, Lafont, Rene · 2021 · Biomedicines
17. In vitro and in silico assessment of the developability of a designed monoclonal antibody library
    Wolf Pérez, Adriana-Michelle, Sormanni, Pietro, Andersen, Jonathan Sonne, Sakhnini, Laila Ismail, Rodriguez-Leon, Ileana, Bjelke, Jais Rose, Gajhede, Annette Juhl, De Maria, Leonardo, Otzen, Daniel E., Vendruscolo, Michele et al. · 2019 · mAbs
18. Structure-based prediction of protein allostery
    Greener, Joe G, Sternberg, Michael JE · 2018 · Current Opinion in Structural Biology
19. Off-Target Effects of Psychoactive Drugs Revealed by Genome-Wide Assays in Yeast
    Ericson, Elke, Gebbia, Marinella, Heisler, Lawrence E., Wildenhain, Jan, Tyers, Mike, Giaever, Guri, Nislow, Corey · 2008 · PLoS Genetics
20. A Critical Review of the Application of Polymer of Low Concern Regulatory Criteria to Fluoropolymers II: Fluoroplastics and Fluoroelastomers
    Korzeniowski, Stephen H., Buck, Robert C., Newkold, Robin M., kassmi, Ahmed El, Laganis, Evan, Matsuoka, Yasuhiko, Dinelli, Bertrand, Beauchet, Severine, Adamsky, Frank, Weilandt, Karl et al. · 2023 · Integrated Environmental Assessment and Management
21. An automated PLS search for biologically relevant QSAR descriptors
    Olah, Marius, Bologa, Cristian, Oprea, Tudor I. · 2004 · Journal of Computer-Aided Molecular Design
22. An Evolutionarily Conserved Synthetic Lethal Interaction Network Identifies FEN1 as a Broad-Spectrum Target for Anticancer Therapeutic Development
    van Pel, Derek M., Barrett, Irene J., Shimizu, Yoko, Sajesh, Babu V., Guppy, Brent J., Pfeifer, Tom, McManus, Kirk J., Hieter, Philip · 2013 · PLoS Genetics
23. An integrative machine learning approach for prediction of toxicity-related drug safety
    Lysenko, Artem, Sharma, Alok, Boroevich, Keith A, Tsunoda, Tatsuhiko · 2018 · Life Science Alliance
24. Novel poloxamer-based nanoemulsions to enhance the intestinal absorption of active compounds
    BRUSEWITZ, C, SCHENDLER, A, FUNKE, A, WAGNER, T, LIPP, R · 2007 · International Journal of Pharmaceutics
25. Generation of KS-58 as the first K-Ras(G12D)-inhibitory peptide presenting anti-cancer activity in vivo
    Sakamoto, Kotaro, Masutani, Teruaki, Hirokawa, Takatsugu · 2020 · Scientific Reports
26. Fragment Informatics and Computational Fragment‐Based Drug Design: An Overview and Update
    Sheng, Chunquan, Zhang, Wannian · 2013 · Medicinal Research Reviews
27. The current landscape of 3D in vitro tumor models: what cancer hallmarks are accessible for drug discovery?
    Rodenhizer, Darren, Dean, Teresa, D'Arcangelo, Elisa, McGuigan, Alison P. · 2018 · Advanced Healthcare Materials
28. Trends in Molecular Properties, Bioavailability, and Permeability across the Bayer Compound Collection: Miniperspective
    O’ Donovan, Daniel H., De Fusco, Claudia, Kuhnke, Lara, Reichel, Andreas · 2023 · Journal of Medicinal Chemistry
29. Functional biomimetic nanoparticles for drug delivery and theranostic applications in cancer treatment
    Li, Lei, Wang, Junqing, Kong, Hangru, Zeng, Yun, Liu, Gang · 2018 · Science and Technology of Advanced Materials
30. Micelles: promising ocular drug carriers for anterior and posterior segment diseases
    Durgun, Meltem Ezgi, Güngör, Sevgi, Özsoy, Yıldız · 2020 · Journal of Ocular Pharmacology and Therapeutics
31. Plucking the high hanging fruit: A systematic approach for targeting protein–protein interactions
    Raj, Monika, Bullock, Brooke N., Arora, Paramjit S. · 2013 · Bioorganic & Medicinal Chemistry
32. The Design of Orally Active Iron Chelators
    HIDER, ROBERT C., ZHOU, TAO · 2005 · Annals of the New York Academy of Sciences
33. Approaches to efficiently estimate solvation and explicit water energetics in ligand binding: the use of WaterMap.
    Yang, Yue, Lightstone, Felice C, Wong, Sergio E · 2013 · Expert Opinion on Drug Discovery
34. Stabilizers of the Max Homodimer Identified in Virtual Ligand Screening Inhibit Myc Function
    Jiang, Hao, Bower, Kristen E., Beuscher, Albert E., Zhou, Bin, Bobkov, Andrey A., Olson, Arthur J., Vogt, Peter K. · 2009 · Molecular Pharmacology
35. Monomeric Targeted Protein Degraders
    Hanan, Emily J., Liang, Jun, Wang, Xiaojing, Blake, Robert A., Blaquiere, Nicole, Staben, Steven T. · 2020 · Journal of Medicinal Chemistry
36. Marine benthic cyanobacteria contain apoptosis-inducing activity synergizing with daunorubicin to kill leukemia cells, but not cardiomyocytes
    Oftedal, Linn, Selheim, Frode, Wahlsten, Matti, Sivonen, Kaarina, Døskeland, Stein Ove, Herfindal, Lars · 2010 · Marine Drugs
37. Phenolic Melatonin-Related Compounds: Their Role as Chemical Protectors against Oxidative Stress
    Galano, Annia, Castañeda-Arriaga, Romina, Pérez-González, Adriana, Tan, Dun-Xian, Reiter, Russel · 2016 · Molecules
38. A Fungal-Selective Cytochrome bc1 Inhibitor Impairs Virulence and Prevents the Evolution of Drug Resistance
    Vincent, Benjamin M., Langlois, Jean-Baptiste, Srinivas, Raja, Lancaster, Alex K., Scherz-Shouval, Ruth, Whitesell, Luke, Tidor, Bruce, Buchwald, Stephen L., Lindquist, Susan · 2016 · Cell Chemical Biology
39. Recent developments on 3-hydroxy-4-pyridinones with respect to their clinical applications
    Santos, M. Amélia · 2008 · Coordination Chemistry Reviews
40. Uptake and elimination of perfluorinated phosphonic acids in the rat
    D'eon, Jessica C., Mabury, Scott A. · 2010 · Environmental Toxicology and Chemistry
41. Innate Inspiration: Antifungal Peptides and Other Immunotherapeutics From the Host Immune Response
    Mercer, Derry K., O'Neil, Deborah A. · 2020 · Frontiers in Immunology
42. Recent Development of Bifunctional Small Molecules to Study Metal‐Amyloid‐<i>β</i> Species in Alzheimer′s Disease
    Braymer, Joseph J., DeToma, Alaina S., Choi, Jung-Suk, Ko, Kristin S., Lim, Mi Hee · 2011 · International Journal of Alzheimer’s Disease
43. Cell Morphological Profiling Enables High-Throughput Screening for PROteolysis TArgeting Chimera (PROTAC) Phenotypic Signature
    Trapotsi, Maria-Anna, Mouchet, Elizabeth, Williams, Guy, Monteverde, Tiziana, Juhani, Karolina, Turkki, Riku, Miljković, Filip, Martinsson, Anton, Mervin, Lewis, Pryde, Kenneth R. et al. · 2022 · ACS Chemical Biology
44. Two Functions, One Molecule: A Metal‐Binding and a Targeting Moiety to Combat Alzheimer's Disease
    Hureau, Christelle, Sasaki, Isabelle, Gras, Emmanuel, Faller, Peter · 2010 · ChemBioChem
45. Artificial intelligence for dementia drug discovery and trials optimization
    Doherty, Thomas, Yao, Zhi, Khleifat, Ahmad A.l., Tantiangco, Hanz, Tamburin, Stefano, Albertyn, Chris, Thakur, Lokendra, Llewellyn, David J., Oxtoby, Neil P., Lourida, Ilianna et al. · 2023 · Alzheimer's &amp; Dementia
46. Perspectives for New and More Efficient Multifunctional Ligands for Alzheimer′s Disease Therapy
    Zagórska, Agnieszka, Jaromin, Anna · 2020 · Molecules
47. Small Bifunctional Chelators That Do Not Disaggregate Amyloid β Fibrils Exhibit Reduced Cellular Toxicity
    Sharma, Anuj K., Kim, Jaekwang, Prior, John T., Hawco, Nicholas J., Rath, Nigam P., Kim, Jungsu, Mirica, Liviu M. · 2014 · Inorganic Chemistry
48. Characterization of small molecule binding. I. Accurate Identification of Strong Inhibitors in Virtual Screening.
    Ding, Bo, Wang, Jian, Li, Nan, Wang, Wei · 2013 · Journal of Chemical Information and Modeling
49. How do metabolites differ from their parent molecules and how are they excreted?
    Kirchmair, Johannes, Howlett, Andrew, Peironcely, Julio E., Murrell, Daniel S., Williamson, Mark J., Adams, Samuel E., Hankemeier, Thomas, van Buren, Leo, Duchateau, Guus, Klaffke, Werner et al. · 2013 · Journal of Chemical Information and Modeling
50. IFITM proteins assist cellular uptake of diverse linked chemotypes
    Lou, Kevin, Wassarman, Douglas R., Yang, Tangpo, Paung, YiTing, Zhang, Ziyang, O’Loughlin, Thomas A., Moore, Megan K., Egan, Regina K., Greninger, Patricia, Benes, Cyril H. et al. · 2022 · Science
51. Which three-dimensional characteristics make efficient inhibitors of protein–protein interactions?
    Kuenemann, Mélaine A., Bourbon, Laura M. L., Labbé, Céline M., Villoutreix, Bruno O., Sperandio, Olivier · 2014 · Journal of Chemical Information and Modeling
52. Small-Molecule Degraders beyond PROTACs—Challenges and Opportunities
    Kastl, Johanna M., Davies, Gareth, Godsman, Eleanor, Holdgate, Geoffrey A. · 2021 · SLAS Discovery
53. Novel poly (2-oxazoline) block copolymer with aromatic heterocyclic side chains as a drug delivery platform
    Hwang, Duhyeong, Ramsey, Jacob D., Makita, Naoki, Sachse, Clemens, Jordan, Rainer, Sokolsky-Papkov, Marina, Kabanov, Alexander V. · 2019 · Journal of Controlled Release
54. Reactivity of Diphenylpropynone Derivatives Toward Metal-Associated Amyloid-β Species
    Pithadia, Amit S., Kochi, Akiko, Soper, Molly T., Beck, Michael W., Liu, Yuzhong, Lee, Sanghyun, DeToma, Alaina S., Ruotolo, Brandon T., Lim, Mi Hee · 2012 · Inorganic Chemistry
55. Application of Quantitative Structure–Activity Relationship Models of 5-HT_1A Receptor Binding to Virtual Screening Identifies Novel and Potent 5-HT_1A Ligands
    Luo, Man, Wang, Xiang Simon, Roth, Bryan L., Golbraikh, Alexander, Tropsha, Alexander · 2014 · Journal of Chemical Information and Modeling
56. Novel polymeric micelles for drug delivery: Material characterization and formulation screening
    Janas, Christine, Mostaphaoui, Zouhair, Schmiederer, Ludwig, Bauer, Johann, Wacker, Matthias G. · 2016 · International Journal of Pharmaceutics
57. Synthesis and evaluation of C-11, F-18 and I-125 small molecule radioligands for detecting oxytocin receptors
    Smith, Aaron L., Freeman, Sara M., Stehouwer, Jeffery S., Inoue, Kiyoshi, Voll, Ronald J., Young, Larry J., Goodman, Mark M. · 2012 · Bioorganic &amp; Medicinal Chemistry
58. Tuning Reactivity of Diphenylpropynone Derivatives with Metal-Associated Amyloid-β Species via Structural Modifications
    Liu, Yuzhong, Kochi, Akiko, Pithadia, Amit S., Lee, Sanghyun, Nam, Younwoo, Beck, Michael W., He, Xiaoming, Lee, Dongkuk, Lim, Mi Hee · 2013 · Inorganic Chemistry
59. Novel dual-targeting c-Myc inhibitor D347-2761 represses myeloma growth via blocking c-Myc/Max heterodimerization and disturbing its stability
    Yao, Ruosi, Zhang, Menghui, Zhou, Jian, Liu, Linlin, Zhang, Yan, Gao, Jian, Xu, Kailin · 2022 · Cell Communication and Signaling
60. Screening-based approaches to identify small molecules that inhibit protein–protein interactions
    Choi, Sehee, Choi, Kang-Yell · 2017 · Expert Opinion on Drug Discovery
61. Elucidating the druggability of the human proteome with eFindSite
    Kana, Omar, Brylinski, Michal · 2019 · Journal of Computer-Aided Molecular Design
62. Neuroinfectious Diseases: A Crisis in Neurology and a Call for Action
    Nath, Avindra · 2015 · JAMA Neurology
63. The therapeutic antibody profiler for computational developability assessment
    Raybould, Matthew I. J., Deane, Charlotte M. · 2022 · Methods in molecular biology
64. The discovery of novel HDAC3 inhibitors via virtual screening and <i>in vitro</i> bioassay
    Xia, Jie, Hu, Huabin, Xue, Wenjie, Wang, Xiang Simon, Wu, Song · 2018 · Journal of Enzyme Inhibition and Medicinal Chemistry
65. Landscape of Innovation for Cardiovascular Pharmaceuticals: From Basic Science to New Molecular Entities
    Beierlein, Jennifer M., McNamee, Laura M., Walsh, Michael J., Kaitin, Kenneth I., DiMasi, Joseph A., Ledley, Fred D. · 2017 · Clinical Therapeutics
66. Focused Libraries for Epigenetic Drug Discovery: The Importance of Isosteres: Miniperspective
    Green, Adam I., Burslem, George M. · 2021 · Journal of Medicinal Chemistry
67. Computational modeling and biological validation of novel non-steroidal ligands for the cholesterol recognition/interaction amino acid consensus (CRAC) motif of the mitochondrial translocator protein (TSPO)
    Midzak, Andrew S., Akula, Nagaraju, Rone, Malena B., Papadopoulos, Vassilios · 2015 · Pharmacological Research
68. Expression profiling of drug response - from genes to pathways
    Herwig, Ralf, Lehrach, Hans · 2006 · Dialogues in Clinical Neuroscience
69. Testing Biological Activity of Model Maillard Reaction Products: Studies on Gastric Smooth Muscle Tissues
    Argirova, Mariana D., Stefanova, Iliyana D., Krustev, Athanas D., Turiiski, Valentin I. · 2010 · Amino Acids
70. A Homogeneous HTRF Assay for the Identification of Inhibitors of the TWEAK-Fn14 Protein Interaction
    Benicchi, Tiziana, Iozzi, Sara, Svahn, Andreas, Axelsson, Hanna, Mori, Elisa, Bernocco, Simonetta, Cappelli, Federico, Caramelli, Chiara, Fanti, Paola, Genesio, Eva et al. · 2012 · SLAS Discovery
71. Unleashing the potential of cell painting assays for compound activities and hazards prediction
    Odje, Floriane, Meijer, David, von Coburg, Elena, van der Hooft, Justin J. J., Dunst, Sebastian, Medema, Marnix H., Volkamer, Andrea · 2024 · Frontiers in Toxicology
72. Anticancer Drug Conjugates Incorporating Estrogen Receptor Ligands
    Zlotos, Darius P., Kronenberger, Thales, Laufer, Stefan A. · 2022 · Pharmaceutics
73. NeuralDock: Rapid and Conformation-Agnostic Docking of Small Molecules
    Sha, Congzhou M., Wang, Jian, Dokholyan, Nikolay V. · 2022 · Frontiers in Molecular Biosciences
74. Protein-Protein Interactions as Drug Targets
    Wendt, Michael D. · 2012 · Topics in Medicinal Chemistry
75. γ-Secretase Inhibitors Selected by Molecular Docking, to Develop a New Drug Against Alzheimer’s Disease
    Trasviña-Arenas, Carlos Humverto, Ayala Medina, Luis Alejandro, Vique-Sanchez, Jose Luis · 2023 · Reports of Biochemistry and Molecular Biology
76. Early ADME/T Predictions: Toy or Tool?
    Tetko, Igor V., Oprea, Tudor I. · 2008 · Chemoinformatics Approaches to Virtual Screening
77. A Novel Polyaminocarboxylate Compound To Treat Murine Pulmonary Aspergillosis by Interfering with Zinc Metabolism
    Laskaris, Paris, Vicentefranqueira, Rocío, Helynck, Olivier, Jouvion, Grégory, Calera, José Antonio, du Merle, Laurence, Suzenet, Franck, Buron, Frédéric, de Sousa, Rodolphe Alves, Mansuy, Daniel et al. · 2018 · Antimicrobial Agents and Chemotherapy