Search results for "molecules"

Hits ?▲	Authors	Title	Venue	Year	Link
12	Kevin M. Lefrancois-Gagnon, Robert C. Mawhinney	Toward universal substituent constants: Transferability of group descriptors from the quantum theory of atoms in molecules.	J. Comput. Chem.	2022	DBLP DOI BibTeX RDF
12	Miroslaw Jablonski	The physical nature of the ultrashort spike-ring interaction in iron maiden molecules.	J. Comput. Chem.	2022	DBLP DOI BibTeX RDF
12	Steve Scheiner	Maximal occupation by bases of π-hole bands surrounding linear molecules.	J. Comput. Chem.	2022	DBLP DOI BibTeX RDF
12	Feven Alemu Korsaye, Aurélien de la Lande, Ilaria Ciofini	Following the density evolution using real time density functional theory and density based indexes: Application to model push-pull molecules.	J. Comput. Chem.	2022	DBLP DOI BibTeX RDF
12	Rohit Modee, Siddhartha Laghuvarapu, U. Deva Priyakumar	Benchmark study on deep neural network potentials for small organic molecules.	J. Comput. Chem.	2022	DBLP DOI BibTeX RDF
12	Aneta Leskourová, Michal H. Kolár	The effect of off-center σ-hole on the atom-centered partial charges in halogenated molecules.	J. Comput. Chem.	2022	DBLP DOI BibTeX RDF
12	Nikolai Andreadi, Dmitry V. Zankov, Kirill Karpov, Artem Mitrofanov	Tree Parzen estimator for global geometry optimization: A benchmark and database of experimental gas-phase structures of organic molecules.	J. Comput. Chem.	2022	DBLP DOI BibTeX RDF
12	Alan J. X. Guo, Hao Qi	Using Artificial Neural Networks to Model Errors in Biochemical Manipulation of DNA Molecules.	IEEE ACM Trans. Comput. Biol. Bioinform.	2022	DBLP DOI BibTeX RDF
12	Hamid Hadipour, Chengyou Liu, Rebecca L. Davis, Silvia T. Cardona, Pingzhao Hu	Deep clustering of small molecules at large-scale via variational autoencoder embedding and K-means.	BMC Bioinform.	2022	DBLP DOI BibTeX RDF
12	Eryk Kropiwnicki, Alexander Lachmann, Daniel J. B. Clarke, Zhuorui Xie, Kathleen M. Jagodnik, Avi Ma'ayan	DrugShot: querying biomedical search terms to retrieve prioritized lists of small molecules.	BMC Bioinform.	2022	DBLP DOI BibTeX RDF
12	Iryna Andrusenko, Joseph Hitchen, Enrico Mugnaioli, Jason Potticary, Simon R. Hall, Mauro Gemmi	Two New Organic Co-Crystals Based on Acetamidophenol Molecules.	Symmetry	2022	DBLP DOI BibTeX RDF
12	Alaa Adawy	Functional Chirality: From Small Molecules to Supramolecular Assemblies.	Symmetry	2022	DBLP DOI BibTeX RDF
12	Guglielmo M. Tino	Identical Particles Exchange Symmetry and the Electric Dipole Moment in Molecules.	Symmetry	2022	DBLP DOI BibTeX RDF
12	Ekaterina M. Lorits, Elena A. Gubar, Alexander S. Novikov 0002	Design of the Algorithm for Packaging of Water Molecules in a Fixed Volume.	Symmetry	2022	DBLP DOI BibTeX RDF
12	Po-Yu Tsai, Federico Palazzetti	Orientation of Chiral Molecules by External Electric Fields: Focus on Photodissociation Dynamics.	Symmetry	2022	DBLP DOI BibTeX RDF
12	Kamil Wojtkowiak, Aneta Jezierska, Jaroslaw J. Panek	Interactions between Artificial Channel Protein, Water Molecules, and Ions Based on Theoretical Approaches.	Symmetry	2022	DBLP DOI BibTeX RDF
12	Angela Patti	Chiral Molecules: Properties, Synthesis and Analysis.	Symmetry	2022	DBLP DOI BibTeX RDF
12	William Bains, Janusz Jurand Petkowski, Zhuchang Zhan, Sara Seager	A Data Resource for Prediction of Gas-Phase Thermodynamic Properties of Small Molecules.	Data	2022	DBLP DOI BibTeX RDF
12	Yaoxi Chen, Quan Chen, Haiyan Liu	DEPACT and PACMatch: A Workflow of Designing De Novo Protein Pockets to Bind Small Molecules.	J. Chem. Inf. Model.	2022	DBLP DOI BibTeX RDF
12	Chuan Li, Chenghui Wang, Ming Sun, Yan Zeng, Yuan Yuan, Qiaolin Gou, Guangchuan Wang, Yanzhi Guo, Xuemei Pu	Correlated RNN Framework to Quickly Generate Molecules with Desired Properties for Energetic Materials in the Low Data Regime.	J. Chem. Inf. Model.	2022	DBLP DOI BibTeX RDF
12	Alexander von Wedelstedt, Gunther Goebel, Grit Kalies	MOF-VR: A Virtual Reality Program for Performing and Visualizing Immersive Molecular Dynamics Simulations of Guest Molecules in Metal-Organic Frameworks.	J. Chem. Inf. Model.	2022	DBLP DOI BibTeX RDF
12	Amit Kumar, Harish Vashisth	Role of Mutations in Differential Recognition of Viral RNA Molecules by Peptides.	J. Chem. Inf. Model.	2022	DBLP DOI BibTeX RDF
12	Salomé Rieder, Benjamin Ries, Kay Schaller, Candide Champion, Emília P. Barros, Philippe H. Hünenberger, Sereina Riniker	Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules.	J. Chem. Inf. Model.	2022	DBLP DOI BibTeX RDF
12	Rabindranath Paul, Siddhartha Bera, Madhusmita Devi, Sandip Paul	Inhibition of Aβ16-22 Peptide Aggregation by Small Molecules and Their Permeation through POPC Lipid Bilayer: Insight from Molecular Dynamics Simulation Study.	J. Chem. Inf. Model.	2022	DBLP DOI BibTeX RDF
12	Saba Iftkhar, Alex G. C. de Sá, João P. L. Velloso, Raghad Al-Jarf, Douglas E. V. Pires, David B. Ascher	cardioToxCSM: A Web Server for Predicting Cardiotoxicity of Small Molecules.	J. Chem. Inf. Model.	2022	DBLP DOI BibTeX RDF
12	Eugene Raush, Ruben Abagyan, Maxim Totrov	Graph-Convolutional Neural Net Model of the Statistical Torsion Profiles for Small Organic Molecules.	J. Chem. Inf. Model.	2022	DBLP DOI BibTeX RDF
12	Xiu Li, Shiying Zhou, Xubo Lin	Molecular View on the Impact of DHA Molecules on the Physical Properties of a Model Cell Membrane.	J. Chem. Inf. Model.	2022	DBLP DOI BibTeX RDF
12	Timur Gimadiev, Ramil I. Nugmanov, Aigul Khakimova, Adeliya Fatykhova, Timur I. Madzhidov, Pavel Sidorov, Alexandre Varnek	CGRdb2.0: A Python Database Management System for Molecules, Reactions, and Chemical Data.	J. Chem. Inf. Model.	2022	DBLP DOI BibTeX RDF
12	Anu R. Melge, Shraddha Parate, Keechilat Pavithran, Manzoor Koyakutty, C. Gopi Mohan	Discovery of Anticancer Hybrid Molecules by Supervised Machine Learning Models and in Vitro Validation in Drug Resistant Chronic Myeloid Leukemia Cells.	J. Chem. Inf. Model.	2022	DBLP DOI BibTeX RDF
12	Denis N. Prada Gori, Manuel A. Llanos, Carolina L. Bellera, Alan Talevi, Lucas N. Alberca	iRaPCA and SOMoC: Development and Validation of Web Applications for New Approaches for the Clustering of Small Molecules.	J. Chem. Inf. Model.	2022	DBLP DOI BibTeX RDF
12	Kazuma Kaitoh, Yoshihiro Yamanishi	Scaffold-Retained Structure Generator to Exhaustively Create Molecules in an Arbitrary Chemical Space.	J. Chem. Inf. Model.	2022	DBLP DOI BibTeX RDF
12	Qingqing Jia, Yifan Ni, Ziteng Liu, Xu Gu, Ziyi Cui, Mengting Fan, Qiang Zhu, Yi Wang, Jing Ma	Fast Prediction of Lipophilicity of Organofluorine Molecules: Deep Learning-Derived Polarity Characters and Experimental Tests.	J. Chem. Inf. Model.	2022	DBLP DOI BibTeX RDF
12	Nabeel Ahmad, Anamika Singh, Akshita Gupta, Pradeep Pant, Tej P. Singh, Sujata Sharma, Pradeep Sharma	Discovery of the Lead Molecules Targeting the First Step of the Histidine Biosynthesis Pathway of Acinetobacter baumannii.	J. Chem. Inf. Model.	2022	DBLP DOI BibTeX RDF
12	Xiaoyang Qu, Lina Dong, Jinyan Zhang, Yubing Si, Binju Wang	Systematic Improvement of the Performance of Machine Learning Scoring Functions by Incorporating Features of Protein-Bound Water Molecules.	J. Chem. Inf. Model.	2022	DBLP DOI BibTeX RDF
12	Suqing Zheng, Lei Wang, Jun Xiong, Guang Liang, Yong Xu, Fu Lin	Consensus Prediction of Human Gut Microbiota-Mediated Metabolism Susceptibility for Small Molecules by Machine Learning, Structural Alerts, and Dietary Compounds-Based Average Similarity Methods.	J. Chem. Inf. Model.	2022	DBLP DOI BibTeX RDF
12		Retraction of "Challenges in Predicting Aqueous Solubility of Organic Molecules Using the COSMO-RS Model".	J. Chem. Inf. Model.	2022	DBLP DOI BibTeX RDF
12	Seung-gu Kang, Joseph A. Morrone, Jeffrey K. Weber, Wendy D. Cornell	Analysis of Training and Seed Bias in Small Molecules Generated with a Conditional Graph-Based Variational Autoencoder─Insights for Practical AI-Driven Molecule Generation.	J. Chem. Inf. Model.	2022	DBLP DOI BibTeX RDF
12	She Zhang, Jeffrey P. Thompson, Junchao Xia, Anthony T. Bogetti, Forrest York, A. Geoffrey Skillman, Lillian T. Chong, David N. LeBard	Mechanistic Insights into Passive Membrane Permeability of Drug-like Molecules from a Weighted Ensemble of Trajectories.	J. Chem. Inf. Model.	2022	DBLP DOI BibTeX RDF
12		Machine learning reveals how complex molecules bind to catalyst surfaces.	Nat. Comput. Sci.	2022	DBLP DOI BibTeX RDF
12	Hirofumi Tanaka, Saman Azhari, Yuki Usami, Deep Banerjee, Takumi Kotooka, Oradee Srikimkaew, Thien-Tan Dang, S. Murazoe, Rikuto Oyabu, Kouki Kimizuka, Masaya Hakoshima	In-materio computing in random networks of carbon nanotubes complexed with chemically dynamic molecules: a review.	Neuromorph. Comput. Eng.	2022	DBLP DOI BibTeX RDF
12	Ettayapuram Ramaprasad Azhagiya Singam, Martyn T. Smith, David McCoy, Alan E. Hubbard, Michele A. La Merrill, Kathleen A. Durkin	Predicting the binding of small molecules to nuclear receptors using machine learning.	Briefings Bioinform.	2022	DBLP DOI BibTeX RDF
12	Xin An, Xi Chen, Daiyao Yi, Hongyang Li, Yuanfang Guan	Representation of molecules for drug response prediction.	Briefings Bioinform.	2022	DBLP DOI BibTeX RDF
12	Jinsong Shao, Qineng Gong, Zeyu Yin, Wenjie Pan, Sanjeevi Pandiyan, Li Wang	S2DV: converting SMILES to a drug vector for predicting the activity of anti-HBV small molecules.	Briefings Bioinform.	2022	DBLP DOI BibTeX RDF
12	Victor H. Chávez, Jonathan Nafziger, Adam Wasserman	pyCADMium: Chemical Atoms in Diatomic Molecules. A prolate spheroidal Python module for embedding calculations.	J. Open Source Softw.	2022	DBLP DOI BibTeX RDF
12	J. Harry Moore, Matthias R. Bauer, Jeff Guo, Atanas Patronov, Ola Engkvist, Christian Margreitter	Icolos: a workflow manager for structure-based post-processing of de novo generated small molecules.	Bioinform.	2022	DBLP DOI BibTeX RDF
12	Francesco P. Panei, Rachel Torchet, Hervé Ménager, Paraskevi Gkeka, Massimiliano Bonomi	HARIBOSS: a curated database of RNA-small molecules structures to aid rational drug design.	Bioinform.	2022	DBLP DOI BibTeX RDF
12	Yan Ding, Xiaoqian Jiang, Yejin Kim	Relational graph convolutional networks for predicting blood-brain barrier penetration of drug molecules.	Bioinform.	2022	DBLP DOI BibTeX RDF
12	Eric Bach 0002, Emma Schymanski, Juho Rousu	Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data.	Nat. Mac. Intell.	2022	DBLP DOI BibTeX RDF
12	Samuel C. Hoffman, Vijil Chenthamarakshan, Kahini Wadhawan, Pin-Yu Chen, Payel Das	Optimizing molecules using efficient queries from property evaluations.	Nat. Mach. Intell.	2022	DBLP DOI BibTeX RDF
12	Kakeru Kikumasa, Shin Kiyohara, Kiyou Shibata, Teruyasu Mizoguchi	Quantification of the Properties of Organic Molecules Using Core-Loss Spectra as Neural Network Descriptors.	Adv. Intell. Syst.	2022	DBLP DOI BibTeX RDF
12	Kakeru Kikumasa, Shin Kiyohara, Kiyou Shibata, Teruyasu Mizoguchi	Quantification of the Properties of Organic Molecules Using Core-Loss Spectra as Neural Network Descriptors.	Adv. Intell. Syst.	2022	DBLP DOI BibTeX RDF
12	Faisal Saeed	Machine learning methods for predicting the biological activities of molecules in high diverse databases.	Int. J. Inf. Commun. Technol.	2022	DBLP DOI BibTeX RDF
12	Yifei Wang, Shiyang Chen, Guobin Chen, Ethan Shurberg, Hang Liu 0001, Pengyu Hong	Motif-based Graph Representation Learning with Application to Chemical Molecules.	CoRR	2022	DBLP DOI BibTeX RDF
12	Yang Zhong, Hongyu Yu, Mao Su, Xingao Gong, Hongjun Xiang	Transferable E(3) equivariant parameterization for Hamiltonian of molecules and solids.	CoRR	2022	DBLP DOI BibTeX RDF
12	Christopher Gaul, Santiago Cuesta-López	Machine Learning for Screening Large Organic Molecules.	CoRR	2022	DBLP DOI BibTeX RDF
12	Peter K. Eastman, Pavan Kumar Behara, David L. Dotson, Raimondas Galvelis, John E. Herr, Josh T. Horton, Yuezhi Mao, John D. Chodera, Benjamin P. Pritchard, Yuanqing Wang, Gianni De Fabritiis, Thomas E. Markland	SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials.	CoRR	2022	DBLP DOI BibTeX RDF
12	Keir Adams, Connor W. Coley	Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design.	CoRR	2022	DBLP DOI BibTeX RDF
12	He Zhang, Sizhen Li, Liang Zhang, David H. Mathews, Liang Huang 0001	LinearCoFold and LinearCoPartition: Linear-Time Algorithms for Secondary Structure Prediction of Interacting RNA molecules.	CoRR	2022	DBLP DOI BibTeX RDF
12	Lai Wei 0008, Nihang Fu, Yuqi Song, Qian Wang, Jianjun Hu	Probabilistic Generative Transformer Language models for Generative Design of Molecules.	CoRR	2022	DBLP DOI BibTeX RDF
12	Jacob M. Clary, Eric B. Jones, Derek Vigil-Fowler, Christopher Chang, Peter A. Graf	Exploring the scaling limitations of the variational quantum eigensolver with the bond dissociation of hydride diatomic molecules.	CoRR	2022	DBLP DOI BibTeX RDF
12	Adam Arany, Jaak Simm, Martijn Oldenhof, Yves Moreau	SparseChem: Fast and accurate machine learning model for small molecules.	CoRR	2022	DBLP DOI BibTeX RDF
12	Luana P. Queiroz, Carine M. Rebello, Erbet Almeida Costa, Vinícius V. Santana, Bruno C. L. Rodrigues, Alírio E. Rodrigues, Ana M. Ribeiro, Idelfonso B. R. Nogueira	A new Reinforcement Learning framework to discover natural flavor molecules.	CoRR	2022	DBLP DOI BibTeX RDF
12	Hyun Park, Ruijie Zhu, E. A. Huerta, Santanu Chaudhuri, Emad Tajkhorshid, Donny Cooper	End-to-end AI Framework for Hyperparameter Optimization, Model Training, and Interpretable Inference for Molecules and Crystals.	CoRR	2022	DBLP DOI BibTeX RDF
12	Miguel Garcia-Ortegon, Andreas Bender 0002, Sergio Bacallado	Conditional Neural Processes for Molecules.	CoRR	2022	DBLP DOI BibTeX RDF
12	Qi Zhang, Chang Liu, Stephen Wu 0001, Ryo Yoshida	Bayesian Sequential Stacking Algorithm for Concurrently Designing Molecules and Synthetic Reaction Networks.	CoRR	2022	DBLP DOI BibTeX RDF
12	Jong Youl Choi, Pei Zhang, Kshitij Mehta, Andrew E. Blanchard, Massimiliano Lupo Pasini	Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules.	CoRR	2022	DBLP DOI BibTeX RDF
12	Dimitris Nasikas, Eleonora Ricci, George Giannakopoulos, Vangelis Karkaletsis, Doros N. Theodorou, Niki Vergadou	Investigation of Machine Learning-based Coarse-Grained Mapping Schemes for Organic Molecules.	CoRR	2022	DBLP DOI BibTeX RDF
12	Haitao Lin, Yufei Huang, Meng Liu 0014, Xuanjing Li, Shuiwang Ji, Stan Z. Li	DiffBP: Generative Diffusion of 3D Molecules for Target Protein Binding.	CoRR	2022	DBLP DOI BibTeX RDF
12	Gregory Schwing, Luigi Leonardo Palese, Ariel Fernández, Loren Schwiebert, Domenico L. Gatti	Molecular dynamics without molecules: searching the conformational space of proteins with generative neural networks.	CoRR	2022	DBLP DOI BibTeX RDF
12	Seongok Ryu, Sumin Lee	Accurate, reliable and interpretable solubility prediction of druglike molecules with attention pooling and Bayesian learning.	CoRR	2022	DBLP DOI BibTeX RDF
12	Meng Wang, Chuqi Lei, Jianxin Wang 0001, Yaohang Li, Min Li 0007	TripHLApan: predicting HLA molecules binding peptides based on triple coding matrix and transfer learning.	CoRR	2022	DBLP DOI BibTeX RDF
12	Patrick Gebhardt, Xingyao Yu, Andreas Köhn, Michael Sedlmair	MolecuSense: Using Force-Feedback Gloves for Creating and Interacting with Ball-and-Stick Molecules in VR.	CoRR	2022	DBLP DOI BibTeX RDF
12	Kehan Wu, Yingce Xia, Yang Fan, Pan Deng, Haiguang Liu, Lijun Wu, Shufang Xie 0003, Tong Wang 0014, Tao Qin 0001, Tie-Yan Liu	Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design.	CoRR	2022	DBLP DOI BibTeX RDF
12	Meng Liu, Youzhi Luo, Kanji Uchino, Koji Maruhashi, Shuiwang Ji	Generating 3D Molecules for Target Protein Binding.	CoRR	2022	DBLP DOI BibTeX RDF
12	David Pekker, Chungwen Liang, Sankha Pattanayak, Swagatam Mukhopadhyay	Machine Learning 1- and 2-electron reduced density matrices of polymeric molecules.	CoRR	2022	DBLP DOI BibTeX RDF
12	Yuyang Wang 0005, Zijie Li, Amir Barati Farimani	Graph Neural Networks for Molecules.	CoRR	2022	DBLP DOI BibTeX RDF
12	Shuo Zhang 0010, Yang Liu, Lei Xie 0006	Efficient and Accurate Physics-aware Multiplex Graph Neural Networks for 3D Small Molecules and Macromolecule Complexes.	CoRR	2022	DBLP DOI BibTeX RDF
12	Carl Edwards, Tuan Manh Lai, Kevin Ros, Garrett Honke, Heng Ji	Translation between Molecules and Natural Language.	CoRR	2022	DBLP DOI BibTeX RDF
12	Mohammed Alser, Joël Lindegger, Can Firtina, Nour Almadhoun, Haiyu Mao, Gagandeep Singh 0002, Juan Gómez-Luna, Onur Mutlu	Going From Molecules to Genomic Variations to Scientific Discovery: Intelligent Algorithms and Architectures for Intelligent Genome Analysis.	CoRR	2022	DBLP DOI BibTeX RDF
12	Mosé Casalegno, Guido Sello	Modelling the transport mechanism of organic molecules into cell membranes: The role of organic solvents.	Comput. Biol. Chem.	2022	DBLP DOI BibTeX RDF
12	Seung Ah Lee, Ingmar H. Riedel-Kruse	Micro-HBI: Human-Biology Interaction With Living Cells, Viruses, and Molecules.	Frontiers Comput. Sci.	2022	DBLP DOI BibTeX RDF
12	T. V. Koshlan, K. G. Kulikov	Analysis to determine the effect of mutations on binding to small chemical molecules.	J. Bioinform. Comput. Biol.	2022	DBLP DOI BibTeX RDF
12	Eshika Jaiswal, Christoph Globisch, Alok Jain	Knowledge-driven design and optimization of potent symmetric anticancer molecules: A case study on PKM2 activators.	Comput. Biol. Medicine	2022	DBLP DOI BibTeX RDF
12	Muhammad Hassam, Jawwad A. Shamsi, Ajmal Khan, Ahmed Al-Harrasi, Reaz Uddin 0002	Prediction of inhibitory activities of small molecules against Pantothenate synthetase from Mycobacterium tuberculosis using Machine Learning models.	Comput. Biol. Medicine	2022	DBLP DOI BibTeX RDF
12	Halima Hajji, Marwa Alaqarbeh, Tahar Lakhlifi, Mohammed Aziz Ajana, Nada Alsakhen, Mohammed Bouachrine	Computational approach investigation bioactive molecules from Saussurea Costus plant as SARS-CoV-2 main protease inhibitors using reverse docking, molecular dynamics simulation, and pharmacokinetic ADMET parameters.	Comput. Biol. Medicine	2022	DBLP DOI BibTeX RDF
12	Amin Mahdavi Meymand, Mohammad Zounemat-Kermani	Homonuclear Molecules Optimization (HMO) meta-heuristic algorithm.	Knowl. Based Syst.	2022	DBLP DOI BibTeX RDF
12	Vasily V. Grinev, Mikalai M. Yatskou, Victor V. Skakun, Maryna K. Chepeleva, Petr V. Nazarov	ORFhunteR: An accurate approach to the automatic identification and annotation of open reading frames in human mRNA molecules.	Softw. Impacts	2022	DBLP DOI BibTeX RDF
12	Davide Spalvieri, Anne-Marine Mauviel, Matthieu Lambert, Nicolas Férey, Sophie Sacquin-Mora, Matthieu Chavent, Marc Baaden	Design - a new way to look at old molecules.	J. Integr. Bioinform.	2022	DBLP DOI BibTeX RDF
12	Yuki Watanabe, Hirohito Nihonyanagi, Rika Numano, Takayuki Shibata, Kazunori Takashima, Hirofumi Kurita	Influence of Electroporation Medium on Delivery of Cell-Impermeable Small Molecules by Electrical Short-Circuiting via an Aqueous Droplet in Dielectric Oil: A Comparison of Different Fluorescent Tracers.	Sensors	2022	DBLP DOI BibTeX RDF
12	Margarita Parra, Salvador Gil, Pablo Gaviña, Ana M. Costero	Mesoporous Silica Nanoparticles in Chemical Detection: From Small Species to Large Bio-Molecules.	Sensors	2022	DBLP DOI BibTeX RDF
12	Laura Pigani, Cristina Rioli, Barbara Zanfrognini, Juan José García-Guzmán, José María Palacios-Santander, Laura María Cubillana-Aguilera	Fast Analysis of Caffeic Acid-Related Molecules in Instant Coffee by Reusable Sonogel-Carbon Electrodes.	Sensors	2022	DBLP DOI BibTeX RDF
12	Inbal Mizrahi, Robijn Bruinsma, Joseph Rudnick	Packaging contests between viral RNA molecules and kinetic selectivity.	PLoS Comput. Biol.	2022	DBLP DOI BibTeX RDF
12	Moustafa Abdalla, Mohamed Abdalla	A general framework for predicting the transcriptomic consequences of non-coding variation and small molecules.	PLoS Comput. Biol.	2022	DBLP DOI BibTeX RDF
12	Navid Mohammad Mirzaei, Navid Changizi, Alireza Asadpoure, Sumeyye Su, Dilruba Sofia, Zuzana Tatarova, Ioannis K. Zervantonakis, Young Hwan Chang, Leili Shahriyari	Investigating key cell types and molecules dynamics in PyMT mice model of breast cancer through a mathematical model.	PLoS Comput. Biol.	2022	DBLP DOI BibTeX RDF
12	Nannan Lv, Lin Huang	Breather-soliton molecules and breather-positons for the extended complex modified KdV equation.	Commun. Nonlinear Sci. Numer. Simul.	2022	DBLP DOI BibTeX RDF
12	Eitan Margulis, Yuli Slavutsky, Tatjana Lang, Maik Behrens, Yuval Benjamini, Masha Y. Niv	BitterMatch: recommendation systems for matching molecules with bitter taste receptors.	J. Cheminformatics	2022	DBLP DOI BibTeX RDF
12	Mengting Huang, Chaofeng Lou, Zengrui Wu, Weihua Li 0005, Philip W. Lee, Yun Tang 0001, Guixia Liu	In silico prediction of UGT-mediated metabolism in drug-like molecules via graph neural network.	J. Cheminformatics	2022	DBLP DOI BibTeX RDF
12	Doha Naga, Wolfgang Muster, Eunice Musvasva, Gerhard F. Ecker	Off-targetP ML: an open source machine learning framework for off-target panel safety assessment of small molecules.	J. Cheminformatics	2022	DBLP DOI BibTeX RDF
12	Min Wei, Xudong Zhang, Xiaolin Pan, Bo Wang, Changge Ji, Yifei Qi, John Z. H. Zhang	HobPre: accurate prediction of human oral bioavailability for small molecules.	J. Cheminformatics	2022	DBLP DOI BibTeX RDF
12	Jong Youl Choi, Pei Zhang, Kshitij Mehta, Andrew E. Blanchard, Massimiliano Lupo Pasini	Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules.	J. Cheminformatics	2022	DBLP DOI BibTeX RDF