1,733 results on '"Ekins, Sean"'
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152. Troubleshooting computational methods in drug discovery
153. Chemical target and pathway toxicity mechanisms defined in primary human cell systems
154. When pharmaceutical companies publish large datasets: an abundance of riches or fool's gold?
155. Evolving molecules using multi-objective optimization: applying to ADME/Tox
156. Pyronaridine Protects Against SARS-CoV-2 in Mouse
157. MegaSyn: Integrating Generative Molecule Design, Automated Analog Designer and Synthetic Viability Prediction
158. Defending Antiviral Cationic Amphiphilic Drugs That May Cause Drug-Induced Phospholipidosis
159. Remdesivir and EIDD-1931 Interact with Human Equilibrative Nucleoside Transporters 1 and 2: Implications for Reaching SARS-CoV-2 Viral Sanctuary Sites
160. Machine Learning Models Identify Inhibitors of SARS-CoV-2
161. Bayesian Modeling and Intrabacterial Drug Metabolism Applied to Drug-Resistant Staphylococcus aureus
162. Development of Machine Learning Models and the Discovery of a New Antiviral Compound against Yellow Fever Virus
163. Metabolomic and transcriptomic analysis reveals endogenous substrates and metabolic adaptation in rats lacking Abcg2 and Abcb1a transporters
164. Cationic Compounds with SARS-CoV-2 Antiviral Activity and Their Interaction with Organic Cation Transporter/Multidrug and Toxin Extruder Secretory Transporters
165. Computer Applications in Pharmaceutical Research and Development
166. Ahead of Our Time: Collaboration in Modeling Then and Now
167. A critical overview of computational approaches employed for COVID-19 drug discovery
168. CATMoS: Collaborative Acute Toxicity Modeling Suite
169. Computational mapping tools for drug discovery
170. Understanding nuclear receptors using computational methods
171. Novel web-based tools combining chemistry informatics, biology and social networks for drug discovery
172. Repurposing the Ebola and Marburg Virus Inhibitors Tilorone, Quinacrine, and Pyronaridine: In Vitro Activity against SARS-CoV-2 and Potential Mechanisms
173. Correction to “Comparing and Validating Machine Learning Models for Mycobacterium tuberculosis Drug Discovery”
174. Correction to “Using Bibliometric Analysis and Machine Learning to Identify Compounds Binding to Sialidase-1”
175. Quantum Machine Learning Algorithms for Drug Discovery Applications
176. Comparing the Pfizer Central Nervous System Multiparameter Optimization Calculator and a BBB Machine Learning Model
177. Multiple Computational Approaches for Predicting Drug Interactions with Human Equilibrative Nucleoside Transporter 1
178. Advances in Multiobjective Optimization for Drug Discovery and Development
179. Drug Discovery and Development for Kinetoplastid Diseases
180. Discovery of 5-Nitro-6-thiocyanatopyrimidines as Inhibitors of Cryptococcus neoformans and Cryptococcus gattii
181. CATMoS: Collaborative Acute Toxicity Modeling Suite
182. Combining Cheminformatics Methods and Pathway Analysis to Identify Molecules with Whole-Cell Activity Against Mycobacterium Tuberculosis
183. Bottlenecks Caused by Software Gaps in miRNA and RNAi Research
184. Finding Promiscuous Old Drugs for New Uses
185. Validating New Tuberculosis Computational Models with Public Whole Cell Screening Aerobic Activity Datasets
186. Halogenated ligands and their interactions with amino acids: Implications for structure–activity and structure–toxicity relationships
187. Chemical Space: Missing Pieces in Cheminformatics
188. Time for Cooperation in Health Economics among the Modelling Community
189. Predicting Inhibitors of Acetylcholinesterase by Regression and Classification Machine Learning Approaches with Combinations of Molecular Descriptors
190. Novel Inhibitors of Human Organic Cation/Carnitine Transporter (hOCTN2) via Computational Modeling and In Vitro Testing
191. Elucidating the ‘Jekyll and Hyde’ Nature of PXR: The Case for Discovering Antagonists or Allosteric Antagonists
192. Hybrid Scoring and Classification Approaches to Predict Human Pregnane X Receptor Activators
193. The importance of discerning shape in molecular pharmacology
194. New Predictive Models for Blood–Brain Barrier Permeability of Drug-like Molecules
195. Repurposing the Ebola and Marburg Virus Inhibitors Tilorone, Quinacrine, and Pyronaridine: In Vitro Activity against SARS-CoV-2 and Potential Mechanisms
196. Repurposing drugs for CLN1 Batten disease: An integrative drug discovery approach
197. Devising effective enzyme replacement therapy for infantile onset neuronal ceroid lipofuscinosis (CLN1 disease)
198. Using Bibliometric Analysis and Machine Learning to Identify Compounds Binding to Sialidase-1
199. A Machine Learning Strategy for Drug Discovery Identifies Anti-Schistosomal Small Molecules
200. The Antiviral Drug Tilorone Is a Potent and Selective Inhibitor of Acetylcholinesterase
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