Rayenne Redjemia, Malika Berredjem, Ali Dekir, Malika Ibrahim-Ouali, Mohamed Aissaoui, Sofiane Bouacida, Abdeslem Bouzina & Rania Bahadi. (2023) A convenient synthesis, in silico study and crystal structure of novel sulfamidophosphonates: Interaction with SARS-CoV-2. Journal of Molecular Structure 1275, pages 134602.
Crossref
Brandon G Santiago, Stephen H Eisennagel, Gregory E Peckham, Amanda M Liebhardt, Chad L Alburn, Theresa J Roethke, Michael A Reilly, Jens R Sydor & Molly Z Karlinsey. (2023)
Perspective on high-throughput bioanalysis to support
in vitro
assays in early drug discovery
. Bioanalysis 15:3, pages 177-191.
Crossref
Andrey A. Toropov, Maria Raskova, Ivan RaskaJr.Jr. & Alla P. Toropova. 2023. QSPR/QSAR Analysis Using SMILES and Quasi-SMILES. QSPR/QSAR Analysis Using SMILES and Quasi-SMILES
3
24
.
Abdeslem Bouzina, Malika Berredjem, Sofiane Bouacida, Khaldoun Bachari, Christelle Marminon, Marc Le Borgne, Zouhair Bouaziz & Yousra Ouafa Bouone. (2022) Synthesis, in silico study (DFT, ADMET) and crystal structure of novel sulfamoyloxy-oxazolidinones: Interaction with SARS-CoV-2. Journal of Molecular Structure 1257, pages 132579.
Crossref
J Priya & D Madheswari. (2022) Biomolecular docking interactions, cytotoxicity and antioxidant property evaluations with novel Mn(II), Ni(II), Cd(II) and Pb(II) Schiff base ligand complexes: Synthesis and characterization. Journal of Biosciences 47:2.
Crossref
Christoph Grebner, Hans Matter & Gerhard Hessler. 2022. Artificial Intelligence in Drug Design. Artificial Intelligence in Drug Design
349
382
.
Muhammad SarfrazAbdul RaufPaul KellerAshfaq Mahmood Qureshi. (2021)
N
,
N
′-dialkyl-2-thiobarbituric acid based sulfonamides as potential SARS-CoV-2 main protease inhibitors
. Canadian Journal of Chemistry 99:3, pages 330-345.
Crossref
Johan WernevikFredrik BergströmAnna NovénJohan HultheLinda FredlundDan AddisonJan HolmgrenPer-Erik StrömstedtErika RehnströmThomas Lundbäck. (2020) A Fully Integrated Assay Panel for Early Drug Metabolism and Pharmacokinetics Profiling. ASSAY and Drug Development Technologies 18:4, pages 157-179.
Crossref
Matthew Segall, Tamsin Mansley, Peter Hunt & Edmund Champness. (2019) Capturing and applying knowledge to guide compound optimisation. Drug Discovery Today 24:5, pages 1074-1080.
Crossref
Zhuyifan Ye, Yilong Yang, Xiaoshan Li, Dongsheng Cao & Defang Ouyang. (2018) An Integrated Transfer Learning and Multitask Learning Approach for Pharmacokinetic Parameter Prediction. Molecular Pharmaceutics 16:2, pages 533-541.
Crossref
Jakub Kollar & Vladimir Frecer. (2018) Diarylcyclopropane hydroxamic acid inhibitors of histone deacetylase 4 designed by combinatorial approach and QM/MM calculations. Journal of Molecular Graphics and Modelling 85, pages 97-110.
Crossref
Aminael Sánchez-Rodríguez, Yunierkis Pérez-Castillo, Stephan C. Schürer, Orazio Nicolotti, Giuseppe Felice Mangiatordi, Fernanda Borges, M. Natalia D.S. Cordeiro, Eduardo Tejera, José L. Medina-Franco & Maykel Cruz-Monteagudo. (2017) From flamingo dance to (desirable) drug discovery: a nature-inspired approach. Drug Discovery Today 22:10, pages 1489-1502.
Crossref
M.P. Gleeson & D. Montanari. 2017. Comprehensive Medicinal Chemistry III. Comprehensive Medicinal Chemistry III
64
93
.
Jin Han, Silje Henriksen, Kristin G. Nørsett, Eirik Sundby & Bård Helge Hoff. (2016) Balancing potency, metabolic stability and permeability in pyrrolopyrimidine-based EGFR inhibitors. European Journal of Medicinal Chemistry 124, pages 583-607.
Crossref
Matthew D. SegallIskander YusofEdmund J. Champness. (2016) Avoiding Missed Opportunities by Analyzing the Sensitivity of Our Decisions. Journal of Medicinal Chemistry 59:9, pages 4267-4277.
Crossref
Matthew D. Segall & Peter Hunt. 2016. Lead Generation. Lead Generation
425
450
.
Swati Singh, Tamal Das, Manika Awasthi, Veda P. Pandey, Brijesh Pandey & Upendra N. Dwivedi. (2016) DNA topoisomerase-directed anticancerous alkaloids: ADMET-based screening, molecular docking, and dynamics simulation. Biotechnology and Applied Biochemistry 63:1, pages 125-137.
Crossref
Matthew Segall. 2015. New Horizons in Predictive Drug Metabolism and Pharmacokinetics. New Horizons in Predictive Drug Metabolism and Pharmacokinetics
227
246
.
Matthew Segall, Ed Champness, Chris Leeding, James Chisholm, Peter Hunt, Alex Elliott, Hector Garcia-Martinez, Nick Foster & Samuel Dowling. (2015) Breaking free from chemical spreadsheets. Drug Discovery Today 20:9, pages 1093-1103.
Crossref
Matthew D. Segall & Edmund J. Champness. (2015) The challenges of making decisions using uncertain data. Journal of Computer-Aided Molecular Design 29:9, pages 809-816.
Crossref
Susanne Winiwarter, Brian Middleton, Barry Jones, Paul Courtney, Bo Lindmark, Ken M. Page, Alan Clark & Claire Landqvist. (2015) Time dependent analysis of assay comparability: a novel approach to understand intra- and inter-site variability over time. Journal of Computer-Aided Molecular Design 29:9, pages 795-807.
Crossref
Santiago Vilar, Nicholas P. Tatonetti & George Hripcsak. (2015) 3D Pharmacophoric Similarity improves Multi Adverse Drug Event Identification in Pharmacovigilance. Scientific Reports 5:1.
Crossref
Upendra N. DwivediSameeksha TiwariPriyanka SinghSwati SinghManika AwasthiVeda P. Pandey. (2015)
Treponema pallidum
Putative Novel Drug Target Identification and Validation: Rethinking Syphilis Therapeutics with Plant-Derived Terpenoids
. OMICS: A Journal of Integrative Biology 19:2, pages 104-114.
Crossref
Sarfaraz K. Niazi. 2014. Handbook of Bioequivalence Testing. Handbook of Bioequivalence Testing
756
787
.
Matthew D. Segall & Chris Barber. (2014) Addressing toxicity risk when designing and selecting compounds in early drug discovery. Drug Discovery Today 19:5, pages 688-693.
Crossref
George Papadatos, Valerie J. Gillet, Christopher N. Luscombe, Iain M. McLay, Stephen D. Pickett & Peter Willett. 2013. Chemoinformatics for Drug Discovery. Chemoinformatics for Drug Discovery
179
204
.
Hans Matter, Stefan Güssregen, Friedemann Schmidt, Gerhard Hessler, Thorsten Naumann & Karl‐Heinz Baringhaus. 2013. Chemoinformatics for Drug Discovery. Chemoinformatics for Drug Discovery
205
243
.
David J. Wood, Lars Carlsson, Martin Eklund, Ulf Norinder & Jonna Stålring. (2013) QSAR with experimental and predictive distributions: an information theoretic approach for assessing model quality. Journal of Computer-Aided Molecular Design 27:3, pages 203-219.
Crossref
Alexander V. LyubimovJochem Alsenz. 2011. Encyclopedia of Drug Metabolism and Interactions. Encyclopedia of Drug Metabolism and Interactions
1
70
.
Rajinder Bhardwaj & Gamini Chandrasena. 2012. ADME‐Enabling Technologies in Drug Design and Development. ADME‐Enabling Technologies in Drug Design and Development
15
28
.
Matthew SegallAndrew Chadwick. (2011) The risks of subconscious biases in drug-discovery decision making. Future Medicinal Chemistry 3:7, pages 771-774.
Crossref
Natalia A. Penner, Ginny Ho, Ana Bercovici, Swapan K. Chowdhury & Kevin B. Alton. (2010) Identification of Two Novel Metabolites of SCH 486757, a Nociceptin/Orphanin FQ Peptide Receptor Agonist, in Humans. Drug Metabolism and Disposition 38:11, pages 2067-2074.
Crossref
Andrew T. Chadwick & Matthew D. Segall. (2010) Overcoming psychological barriers to good discovery decisions. Drug Discovery Today 15:13-14, pages 561-569.
Crossref
William J. Egan. 2010. Drug Design. Drug Design
165
178
.
Maykel Cruz-Monteagudo, Hai PhamThe, M. Natalia D. S. Cordeiro & Fernanda Borges. (2010) Prioritizing Hits with Appropriate Trade-Offs Between HIV-1 Reverse Transcriptase Inhibitory Efficacy and MT4 Blood Cells Toxicity Through Desirability-Based Multiobjective Optimization and Ranking. Molecular Informatics 29:4, pages 303-321.
Crossref
Gisbert Schneider & Andreas Schüller. 2010. Ligand-Macromolecular Interactions in Drug Discovery. Ligand-Macromolecular Interactions in Drug Discovery
135
147
.
Matthew Segall, Edmund Champness, Olga Obrezanova & Chris Leeding. (2009) Beyond Profiling: Using ADMET Models to Guide Decisions. Chemistry & Biodiversity 6:11, pages 2144-2151.
Crossref
Cheng Chang, David B Duignan, Kjell D Johnson, Pil H Lee, George S Cowan, Eric M Gifford, Charles J Stankovic, Christopher S Lepsy & Chad L Stoner. (2009) The Development and Validation of a Computational Model to Predict Rat Liver Microsomal Clearance. Journal of Pharmaceutical Sciences 98:8, pages 2857-2867.
Crossref
Natalia Penner, Lewis J. Klunk & Chandra Prakash. (2009) Human radiolabeled mass balance studies: objectives, utilities and limitations. Biopharmaceutics & Drug Disposition 30:4, pages 185-203.
Crossref
Chandra Prakash & Alfin D. N. Vaz. 2008. Nuclear Receptors in Drug Metabolism. Nuclear Receptors in Drug Metabolism
1
41
.
Igor V. Tetko & Tudor I. Oprea. 2008. Chemoinformatics Approaches to Virtual Screening. Chemoinformatics Approaches to Virtual Screening
240
267
.
Valerie J Gillet. (2008) New directions in library design and analysis. Current Opinion in Chemical Biology 12:3, pages 372-378.
Crossref
John C Dearden. (2007)
In silico
prediction of ADMET properties: how far have we come?
. Expert Opinion on Drug Metabolism & Toxicology 3:5, pages 635-639.
Crossref
Olga Obrezanova, Gábor Csányi, Joelle M. R. Gola & Matthew D. Segall. (2007) Gaussian Processes: A Method for Automatic QSAR Modeling of ADME Properties. Journal of Chemical Information and Modeling 47:5, pages 1847-1857.
Crossref
William J. Egan. 2007. Annual Reports in Medicinal Chemistry Volume 42. Annual Reports in Medicinal Chemistry Volume 42
449
467
.
Joelle Gola, Olga Obrezanova, Ed Champness & Matthew Segall. (2006) ADMET Property Prediction: The State of the Art and Current Challenges. QSAR & Combinatorial Science 25:12, pages 1172-1180.
Crossref