Article
|
Open Access
Featured
-
-
Article
| Open AccessNew machine learning and physics-based scoring functions for drug discovery
- Isabella A. Guedes
- , André M. S. Barreto
- & Maria A. Miteva
-
Article
| Open AccessBreath can discriminate tuberculosis from other lower respiratory illness in children
- Carly A. Bobak
- , Lili Kang
- & Jane E. Hill
-
Article
| Open AccessData science assisted investigation of catalytically active copper hydrate in zeolites for direct oxidation of methane to methanol using H2O2
- Junya Ohyama
- , Airi Hirayama
- & Keisuke Takahashi
-
Article
| Open AccessLayer-wise relevance propagation of InteractionNet explains protein–ligand interactions at the atom level
- Hyeoncheol Cho
- , Eok Kyun Lee
- & Insung S. Choi
-
Article
| Open AccessRepurposing of FDA approved ring systems through bi-directional target-ring system dual screening
- Surendra Kumar
- , Cheongyun Jang
- & Mi-hyun Kim
-
Article
| Open AccessRetrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models
- Vishal B. Siramshetty
- , Pranav Shah
- & Xin Xu
-
Article
| Open AccessDiversity of secoiridoid glycosides in leaves of UK and Danish ash provide new insight for ash dieback management
- John D. Sidda
- , Lijiang Song
- & Murray Grant
-
Article
| Open AccessAuthentification of fruit spirits using HS-SPME/GC-FID and OPLS methods
- Tomáš Bajer
- , Martin Hill
- & Petra Bajerová
-
Article
| Open AccessStatistical models for identifying frequent hitters in high throughput screening
- Samuel Goodwin
- , Golnaz Shahtahmassebi
- & Quentin S. Hanley
-
Article
| Open AccessData based predictive models for odor perception
- Rinu Chacko
- , Deepak Jain
- & Beena Rai
-
Article
| Open AccessMachine learning-guided discovery and design of non-hemolytic peptides
- Fabien Plisson
- , Obed Ramírez-Sánchez
- & Cristina Martínez-Hernández
-
Article
| Open AccessExploring food contents in scientific literature with FoodMine
- Forrest Hooton
- , Giulia Menichetti
- & Albert-László Barabási
-
Article
| Open AccessEffects of time and temperature during melanging on the volatile profile of dark chocolate
- Caitlin Clark
- , Harmonie M. Bettenhausen
- & Martha Stone
-
Article
| Open AccessPrediction of an MMP-1 inhibitor activity cliff using the SAR matrix approach and its experimental validation
- Yasunobu Asawa
- , Atsushi Yoshimori
- & Hiroyuki Nakamura
-
Article
| Open AccessHybrid Harris hawks optimization with cuckoo search for drug design and discovery in chemoinformatics
- Essam H. Houssein
- , Mosa E. Hosney
- & M. Hassaballah
-
Article
| Open AccessApplied machine learning for predicting the lanthanide-ligand binding affinities
- Suryanaman Chaube
- , Sriram Goverapet Srinivasan
- & Beena Rai
-
Article
| Open AccessMolecular fluorescence spectroscopy with multi-way analysis techniques detects spectral variations distinguishing uninfected serum versus dengue or chikungunya viral infected samples
- Marfran C. D. Santos
- , Joelma D. Monteiro
- & Kássio M. G. Lima
-
Article
| Open AccessHigh accuracy machine learning identification of fentanyl-relevant molecular compound classification via constituent functional group analysis
- Mengyu Xu
- , Chun-Hung Wang
- & Subith S. Vasu
-
Article
| Open AccessIdentification of resistance in Escherichia coli and Klebsiella pneumoniae using excitation-emission matrix fluorescence spectroscopy and multivariate analysis
- Fernanda S. L. Costa
- , Caio C. R. Bezerra
- & Kássio M. G. Lima
-
Article
| Open AccessHAPPENN is a novel tool for hemolytic activity prediction for therapeutic peptides which employs neural networks
- Patrick Brendan Timmons
- & Chandralal M. Hewage
-
Article
| Open AccessHydroxamic acid derivatives as HDAC1, HDAC6 and HDAC8 inhibitors with antiproliferative activity in cancer cell lines
- Yudibeth Sixto-López
- , José Antonio Gómez-Vidal
- & José Correa-Basurto
-
Article
| Open AccessMulti-set Pre-processing of Multicolor Flow Cytometry Data
- Rita Folcarelli
- , Gerjen H. Tinnevelt
- & Jeroen J. Jansen
-
Article
| Open AccessQuantification for non-targeted LC/MS screening without standard substances
- Jaanus Liigand
- , Tingting Wang
- & Anneli Kruve
-
Article
| Open AccessN-Phenethyl Substitution in 14-Methoxy-N-methylmorphinan-6-ones Turns Selective µ Opioid Receptor Ligands into Dual µ/δ Opioid Receptor Agonists
- Maria Dumitrascuta
- , Marcel Bermudez
- & Mariana Spetea
-
Article
| Open AccessHigh-level Fusion Coupled with Mahalanobis Distance Weighted (MDW) Method for Multivariate Calibration
- Qianqian Li
- , Zhisheng Wu
- & Shungeng Min
-
Article
| Open AccessMetabolomic study of soft corals from the Colombian Caribbean: PSYCHE and 1H-NMR comparative analysis
- Liliana Santacruz
- , Diana X. Hurtado
- & Edisson Tello
-
Article
| Open AccessImproving detection of protein-ligand binding sites with 3D segmentation
- Marta M. Stepniewska-Dziubinska
- , Piotr Zielenkiewicz
- & Pawel Siedlecki
-
Article
| Open AccessCold atmospheric plasma generated reactive species aided inhibitory effects on human melanoma cells: an in vitro and in silico study
- Dharmendra Kumar Yadav
- , Manish Adhikari
- & Eun-Ha Choi
-
Article
| Open AccessVirtual screening as a tool to discover new β-haematin inhibitors with activity against malaria parasites
- Ana Carolina C. de Sousa
- , Jill M. Combrinck
- & Timothy J. Egan
-
Article
| Open AccessThe kinase polypharmacology landscape of clinical PARP inhibitors
- Albert A. Antolin
- , Malaka Ameratunga
- & Bissan Al-Lazikani
-
Article
| Open AccessMolecular level study of hot water extracted green tea buried in soils - a proxy for labile soil organic matter
- Nicholle G. A. Bell
- , Alan J. Smith
- & Elizabeth A. Knox
-
Article
| Open AccessCombined network pharmacology and virtual reverse pharmacology approaches for identification of potential targets to treat vascular dementia
- Alexey A. Lagunin
- , Sergey M. Ivanov
- & Rajesh K. Goel
-
Article
| Open AccessMolecular Geometry Prediction using a Deep Generative Graph Neural Network
- Elman Mansimov
- , Omar Mahmood
- & Kyunghyun Cho
-
Article
| Open AccessPrediction of Absorption Spectrum Shifts in Dyes Adsorbed on Titania
- Vishwesh Venkatraman
- , Amsalu Efrem Yemene
- & John de Mello
-
Article
| Open AccessMetabolite Profiling and Quantitation of Cucurbitacins in Cucurbitaceae Plants by Liquid Chromatography coupled to Tandem Mass Spectrometry
- Faraz Ul Haq
- , Arslan Ali
- & Syed Ghulam Musharraf
-
Article
| Open AccessA Variable Neighbourhood Descent Heuristic for Conformational Search Using a Quantum Annealer
- D. J. J. Marchand
- , M. Noori
- & P. Margl
-
Article
| Open AccessComputational chemoproteomics to understand the role of selected psychoactives in treating mental health indications
- Jonathan Fine
- , Rachel Lackner
- & Gaurav Chopra
-
Article
| Open AccessAdaptive Properties of the Genetically Encoded Amino Acid Alphabet Are Inherited from Its Subsets
- Melissa Ilardo
- , Rudrarup Bose
- & H. James Cleaves II
-
Article
| Open AccessExamination of molecular space and feasible structures of bioactive components of humic substances by FTICR MS data mining in ChEMBL database
- Alexey A. Orlov
- , Alexander Zherebker
- & Irina V. Perminova
-
Article
| Open AccessDesign of high-order antibiotic combinations against M. tuberculosis by ranking and exclusion
- Kaan Yilancioglu
- & Murat Cokol
-
Article
| Open AccessIn silico design and optimization of selective membranolytic anticancer peptides
- Gisela Gabernet
- , Damian Gautschi
- & Gisbert Schneider
-
Article
| Open AccessOptimization of Molecules via Deep Reinforcement Learning
- Zhenpeng Zhou
- , Steven Kearnes
- & Patrick Riley
-
Article
| Open AccessTradeoffs and Compatibilities of Chemical Properties in CpHqFrOs System
- Yasuharu Okamoto
-
Article
| Open AccessSLTChemDB: A database of chemical compounds present in Smokeless tobacco products
- Jasmine Kaur
- , Arun Sharma
- & Harpreet Singh
-
Article
| Open AccessModeling integrin and plasma-polymerized pyrrole interactions: chemical diversity relevance for cell regeneration
- Iris N. Serratos
- , Roberto Olayo
- & Rafael Godínez-Fernández
-
Article
| Open AccessDesign and synthesis of anticancer 1-hydroxynaphthalene-2-carboxanilides with a p53 independent mechanism of action
- Ewelina Spaczyńska
- , Anna Mrozek-Wilczkiewicz
- & Robert Musiol
-
Article
| Open Access3D-QSAR, Docking, ADME/Tox studies on Flavone analogs reveal anticancer activity through Tankyrase inhibition
- Sarfaraz Alam
- & Feroz Khan
-
Article
| Open AccessThe Distribution of Standard Deviations Applied to High Throughput Screening
- Quentin S. Hanley
-
Article
| Open AccessMolecular Complexity Calculated by Fractal Dimension
- Modest von Korff
- & Thomas Sander