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Found 7206 publication records. Showing 7206 according to the selection in the facets
| Hits ?▲ |
Authors |
Title |
Venue |
Year |
Link |
Author keywords |
| 1 | Rodrigo A. Cormanich, Gabriel D. da Silva |
Autobench V1.0: Benchmarking Automation for Electronic Structure Calculations.  |
J. Chem. Inf. Model.  |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Shreya Bhattacharya, Priyadarshi Satpati |
Why Does the E1219V Mutation Expand T-Rich PAM Recognition in Cas9 from Streptococcus pyogenes? |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Jiancong Xie, Yi Wang, Jiahua Rao, Shuangjia Zheng, Yuedong Yang |
Self-Supervised Contrastive Molecular Representation Learning with a Chemical Synthesis Knowledge Graph. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Zhihao Gu, Yong Yan, Hanwen Liu, Di Wu, Hequan Yao, Kejiang Lin, Xuanyi Li |
Discovery of Covalent Lead Compounds Targeting 3CL Protease with a Lateral Interactions Spiking Neural Network. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Haoqing Yu, Ruheng Wang, Jianbo Qiao, Leyi Wei |
Multi-CGAN: Deep Generative Model-Based Multiproperty Antimicrobial Peptide Design. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Yidan Tang, Rocco Moretti, Jens Meiler |
Recent Advances in Automated Structure-Based De Novo Drug Design. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Yuta Hozumi, Kiyoto Aramis Tanemura, Guo-Wei Wei 0001 |
Preprocessing of Single Cell RNA Sequencing Data Using Correlated Clustering and Projection. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Arnab Bose, Gabriel A. Valdivia-Berroeta, Nina C. Gonnella |
Predicting Autoxidation of Sulfides in Drug-like Molecules Using Quantum Mechanical/Density Functional Theory Methods. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Matthew S. Smith, Ian S. Knight, Rian C. Kormos, Joseph G. Pepe, Peter Kunach, Marc I. Diamond, Sarah H. Shahmoradian, John J. Irwin, William F. Degrado, Brian K. Shoichet |
Docking for Molecules That Bind in a Symmetric Stack with SymDOCK. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | |
Issue Editorial Masthead. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Keda Yang, Zewen Xie, Zhen Li, Xiaoliang Qian, Nannan Sun, Tao He, Zuodong Xu, Jing Jiang, Qi Mei, Jie Wang, Shugang Qu, Xiaoling Xu, Chaoxiang Chen, Bin Ju |
MolProphet: A One-Stop, General Purpose, and AI-Based Platform for the Early Stages of Drug Discovery. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Ramil I. Nugmanov |
PaCh (Packed Chemicals): Computationally Effective Binary Format for Chemical Structure Encoding. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Lieyang Chen, Yujie Wu, Chuanjie Wu, Ana Silveira, Woody Sherman, Huafeng Xu, Emilio Gallicchio |
Performance and Analysis of the Alchemical Transfer Method for Binding-Free-Energy Predictions of Diverse Ligands. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Tingjun Xu, Wenxing Gao, Lixin Zhu, Wanning Chen, Chaoqun Niu, Wenjing Yin, Liangxiao Ma, Xinyue Zhu, Yunchao Ling, Sheng Gao, Lei Liu, Na Jiao, Weiming Chen, Guoqing Zhang, Ruixin Zhu, Dingfeng Wu |
NAFLDkb: A Knowledge Base and Platform for Drug Development against Nonalcoholic Fatty Liver Disease. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Kenneth M. Merz Jr. |
In Memoriam: Dr. George W. A. Milne. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Mohammadamin Tavakoli, Ryan J. Miller, Mirana Angel, Michael A. Pfeiffer, Eugene S. Gutman, Aaron Mood, David Van Vranken, Pierre Baldi |
PMechDB: A Public Database of Elementary Polar Reaction Steps. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | |
Issue Publication Information. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Minfei Ma, Xinben Zhang, Liping Zhou, Zijian Han, Yulong Shi, Jintian Li, Leyun Wu, Zhijian Xu, Weiliang Zhu |
D3Rings: A Fast and Accurate Method for Ring System Identification and Deep Generation of Drug-Like Cyclic Compounds. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Annie M. Westerlund, Siva Manohar Koki, Supriya Kancharla, Alessandro Tibo, Lakshidaa Saigiridharan, Mikhail Kabeshov, Rocío Mercado, Samuel Genheden |
Do Chemformers Dream of Organic Matter? Evaluating a Transformer Model for Multistep Retrosynthesis. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Lianci Tao, Tong Zhou, Zhixiang Wu, Fangrui Hu, Shuang Yang, Xiaotian Kong, Chunhua Li |
ESPDHot: An Effective Machine Learning-Based Approach for Predicting Protein-DNA Interaction Hotspots. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Babak A. Mahjour, Connor W. Coley |
RDCanon: A Python Package for Canonicalizing the Order of Tokens in SMARTS Queries. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Jiwon Seo, Ravi Singh, Jonghyuk Ryu, Jun-Ho Choi |
Molecular Aggregation Behavior and Microscopic Heterogeneity in Binary Osmolyte-Water Solutions. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Dávid Zajacek, Adriána Dunárová, Lukás Bucinský, Marek Steklác |
Compromise in Docking Power of Liganded Crystal Structures of Mpro SARS-CoV-2 Surpasses 90% Success Rate. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Zhonglin Cao, Simone Sciabola, Ye Wang |
Large-Scale Pretraining Improves Sample Efficiency of Active Learning-Based Virtual Screening. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Santiago Antolínez, Peter Eugene Jones, James C. Phillips, Jodi A. Hadden-Perilla |
AMBERff at Scale: Multimillion-Atom Simulations with AMBER Force Fields in NAMD. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Xiangying Zhang, Haotian Gao, Haojie Wang, Zhihang Chen, Zhe Zhang, Xinchong Chen, Yan Li 0051, Yifei Qi, Renxiao Wang |
PLANET: A Multi-objective Graph Neural Network Model for Protein-Ligand Binding Affinity Prediction. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Omeir Khan, George Jones, Maria Lazou, Diane Joseph-McCarthy, Dima Kozakov, Dmitri Beglov, Sandor Vajda |
Expanding FTMap for Fragment-Based Identification of Pharmacophore Regions in Ligand Binding Sites. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Javad Tayebi, Bagher Babaali |
EKGDR: An End-to-End Knowledge Graph-Based Method for Computational Drug Repurposing. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Gianmattia Sgueglia, Michail D. Vrettas, Marco Chino, Alfonso De Simone, Angela Lombardi |
MetalHawk: Enhanced Classification of Metal Coordination Geometries by Artificial Neural Networks. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Junjie Xie, Sheng Chen, Jinping Lei, Yuedong Yang |
DiffDec: Structure-Aware Scaffold Decoration with an End-to-End Diffusion Model. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Yu Zou, Lulu Guan, Jingwang Tan, Bote Qi, Yunxiang Sun, Fengjuan Huang, Qingwen Zhang |
Molecular Insights into the Differential Effects of Acetylation on the Aggregation of Tau Microtubule-Binding Repeats. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Chen Cheng, Paul Beroza |
Shape-Aware Synthon Search (SASS) for Virtual Screening of Synthon-Based Chemical Spaces. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Connor M. Davel, Timotej Bernat, Jeffrey R. Wagner, Michael R. Shirts |
Parameterization of General Organic Polymers within the Open Force Field Framework. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Ander Francisco Pereira, Leandro Martínez |
Helical Content Correlations and Hydration Structures of the Folding Ensemble of the B Domain of Protein A. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Justin Lübbers, Uta F. Lessel, Matthias Rarey |
Enhanced Calculation of Property Distributions in Chemical Fragment Spaces. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Xiaojie Jin, Min Zhang, Beibei Fu, Mi Li, Jingyi Yang, Zhiming Zhang, Chenghao Li, Huijuan Zhang, Haibo Wu 0005, Weiwei Xue, Yongqi Liu |
Structure-Based Discovery of the SARS-CoV-2 Main Protease Noncovalent Inhibitors from Traditional Chinese Medicine. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | David C. Williams, Neil Inala |
Physics-Informed Generative Model for Drug-like Molecule Conformers. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Ding Luo, Dandan Liu, Xiaoyang Qu, Lina Dong, Binju Wang |
Enhancing Generalizability in Protein-Ligand Binding Affinity Prediction with Multimodal Contrastive Learning. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Hazem Mslati, Francesco Gentile, Mohit Pandey, Fuqiang Ban, Artem Cherkasov |
PROTACable Is an Integrative Computational Pipeline of 3-D Modeling and Deep Learning To Automate the De Novo Design of PROTACs. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Huifeng Zhao, Dejun Jiang 0002, Chao Shen, Jintu Zhang, Xujun Zhang, Xiaorui Wang, Dou Nie, Tingjun Hou, Yu Kang 0002 |
Comprehensive Evaluation of 10 Docking Programs on a Diverse Set of Protein-Cyclic Peptide Complexes. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Yuanyuan Zhang, Zengqian Deng, Xiaoyu Xu, Yinfei Feng, Junliang Shang |
Application of Artificial Intelligence in Drug-Drug Interactions Prediction: A Review. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Toby E. King, James R. Humphrey, Charles A. Laughton, Neil R. Thomas, Jonathan D. Hirst |
Optimizing Excipient Properties to Prevent Aggregation in Biopharmaceutical Formulations. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Eleftherios Christofi, Petra Bacová, Vagelis Harmandaris |
Physics-Informed Deep Learning Approach for Reintroducing Atomic Detail in Coarse-Grained Configurations of Multiple Poly(lactic acid) Stereoisomers. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Benson Chen, Mohammad M. Sultan, Theofanis Karaletsos |
Compositional Deep Probabilistic Models of DNA-Encoded Libraries. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Hongyan Chen, Dongxue Yan, Jie Sun, Meng Zhou 0003 |
Inference of Developmental Hierarchy and Functional States of Exhausted T Cells from Epigenetic Profiles with Deep Learning. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | |
Issue Editorial Masthead. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Justin K. Kirkland, Jugal Kumawat, Maliheh Shaban Tameh, Tyson Tolman, Allison C. Lambert, Graham R. Lief, Qing Yang, Daniel H. Ess |
Machine Learning Models for Predicting Zirconocene Properties and Barriers. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Vadim Korolev, Artem Mitrofanov |
Coarse-Grained Crystal Graph Neural Networks for Reticular Materials Design. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Qing Wang, Xuegang Fu, Yuting Yan, Tao Liu, Yuting Xie, Xiaoqing Song, Yu Zhou 0034, Min Xu, Ping Wang, Peng Fu, Jianhui Huang, Niu Huang |
Structure-Based Identification of Organoruthenium Compounds as Nanomolar Antagonists of Cannabinoid Receptors. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Frédéric Célerse, Matthew D. Wodrich, Sergi Vela, Simone Gallarati, Raimon Fabregat, Veronika Jurásková, Clémence Corminboeuf |
From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-Based Potentials. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Imane Euldji, Widad Benmouloud, Kamil Paduszynski, Cherif Si-Moussa, Othmane Benkortbi |
Hybrid Improved Grey Wolf Support Vector Regression Algorithm for Modeling Solubilities of APIs in Pure Ionic Liquids: σ-Profile Descriptors. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Jiashun Mao, Jianmin Wang, Amir Zeb, Kwang-Hwi Cho, Haiyan Jin, Jongwan Kim, Onju Lee, Yunyun Wang, Kyoung Tai No |
Transformer-Based Molecular Generative Model for Antiviral Drug Design. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Niccolo Alberto Elia Venanzi, Andrea Basciu, Attilio Vittorio Vargiu, Alexandros Kiparissides, Paul A. Dalby, Duygu Dikicioglu |
Machine Learning Integrating Protein Structure, Sequence, and Dynamics to Predict the Enzyme Activity of Bovine Enterokinase Variants. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Jochem Nelen, Miguel Carmena-Bargueño, Carlos Martinez-Cortes, Alejandro Rodríguez-Martínez, José Manuel Villalgordo-Soto, Horacio Pérez Sánchez |
ESSENCE-Dock: A Consensus-Based Approach to Enhance Virtual Screening Enrichment in Drug Discovery. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Damla Ovek, Ozlem Keskin, Attila Gürsoy |
ProInterVal: Validation of Protein-Protein Interfaces through Learned Interface Representations. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Fernando Garcia-Escobar, Toshiaki Taniike, Keisuke Takahashi |
MonteCat: A Basin-Hopping-Inspired Catalyst Descriptor Search Algorithm for Machine Learning Models. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
|
| 1 | Mingyang Wang, Zhengjian Wu, Jike Wang, Gaoqi Weng, Yu Kang 0002, Peichen Pan, Dan Li 0013, Yafeng Deng, Xiaojun Yao, Zhitong Bing, Chang-Yu Hsieh, Tingjun Hou |
Genetic Algorithm-Based Receptor Ligand: A Genetic Algorithm-Guided Generative Model to Boost the Novelty and Drug-Likeness of Molecules in a Sampling Chemical Space. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Surya Prakash Tiwari, Wei Shi, Samir Budhathoki, James Baker, Ali K. Sekizkardes, Lingxiang Zhu, Victor A. Kusuma, David P. Hopkinson, Janice A. Steckel |
Creation of Polymer Datasets with Targeted Backbones for Screening of High-Performance Membranes for Gas Separation. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Tao Shen, Jiale Guo, Zunsheng Han, Gao Zhang, Qingxin Liu, Xinxin Si, Dongmei Wang, Song Wu, Jie Xia |
AutoMolDesigner for Antibiotic Discovery: An AI-Based Open-Source Software for Automated Design of Small-Molecule Antibiotics. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | William T. Higgins, Sandip Vibhute, Chad Bennett, Steffen Lindert |
Discovery of Nanomolar Inhibitors for Human Dihydroorotate Dehydrogenase Using Structure-Based Drug Discovery Methods. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Raphaelle Versini, Sujith Sritharan, Burcu Aykaç Fas, Thibault Tubiana, Sana Zineb Aimeur, Julien Henri, Marie Erard, Oliver Nüsse, Jessica Andreani, Marc Baaden, Patrick Fuchs, Tatiana Galochkina, Alexios Chatzigoulas, Zoe Cournia, Hubert Santuz, Sophie Sacquin-Mora, Antoine Taly |
A Perspective on the Prospective Use of AI in Protein Structure Prediction. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Teng-Zhi Long, Dejun Jiang 0002, Shao-Hua Shi, You-Chao Deng, Wen-Xuan Wang, Dong-Sheng Cao 0001 |
Enhancing Multi-species Liver Microsomal Stability Prediction through Artificial Intelligence. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Nishank Raisinghani, Mohammed Alshahrani, Grace Gupta, Sian Xiao, Peng Tao 0001, Gennady Verkhivker |
AlphaFold2-Enabled Atomistic Modeling of Structure, Conformational Ensembles, and Binding Energetics of the SARS-CoV-2 Omicron BA.2.86 Spike Protein with ACE2 Host Receptor and Antibodies: Compensatory Functional Effects of Binding Hotspots in Modulating Mechanisms of Receptor Binding and Immune Escape. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Tien-Sheng Tseng, Chao-Chang Lee, Po-Juei Chen, Chiu-Yuen Lin, Wang-Chuan Chen, Yu-Ching Lee, Jiun-Han Lin, Kaun-Wen Chen, Keng-Chang Tsai |
Structure-Guided Discovery of PD-1/PD-L1 Interaction Inhibitors: Peptide Design, Screening, and Optimization via Computation-Aided Phage Display Engineering. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Deep Kumar Kirtania |
ChatGPT Generated Content and Similarity Index in Chemistry. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Tengyu Xie, Jing Huang 0004 |
Can Protein Structure Prediction Methods Capture Alternative Conformations of Membrane Transporters? |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Christopher Kang, Alyson Shoji, Christophe Chipot, Rui Sun |
Impact of the Unstirred Water Layer on the Permeation of Small-Molecule Drugs. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Shuang Guo 0001, Yuwei Liu, Yue Sun, Hanxiao Zhou, Yue Gao, Peng Wang, Hui Zhi, Yakun Zhang, Jing Gan, Shangwei Ning |
Metabolic-Related Gene Prognostic Index for Predicting Prognosis, Immunotherapy Response, and Candidate Drugs in Ovarian Cancer. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | José Ferraz-Caetano, Filipe Teixeira, Dthenifer Cordeiro Santana |
Explainable Supervised Machine Learning Model To Predict Solvation Gibbs Energy. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Jiamin Chang, Xiaoyu Fan, Boxue Tian |
DeepP450: Predicting Human P450 Activities of Small Molecules by Integrating Pretrained Protein Language Model and Molecular Representation. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Lorenza Pirona, Federico Ballabio, Mercedes Alfonso-Prieto, Riccardo Capelli |
Calcium-Driven In Silico Inactivation of a Human Olfactory Receptor. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Szymon Zdybel, Anita Sosnowska, Dominika Kowalska, Julia Sommer, Beate Conrady, Patrick Mester, Maciej Gromelski, Tomasz Puzyn |
Hybrid Machine Learning and Experimental Studies of Antiviral Potential of Ionic Liquids against P100, MS2, and Phi6. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Anupom Roy, Mikko Karttunen |
A Molecular Dynamics Simulation Study of the Effects of βGln114 Mutation on the Dynamic Behavior of the Catalytic Site of the Tryptophan Synthase. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Hong Ha Nguyen, Jim Tufts, David D. L. Minh |
On Inactivation of the Coronavirus Main Protease. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Susanta Das, Kenneth M. Merz Jr. |
Molecular Gas-Phase Conformational Ensembles. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Tianshuo Wang, Ruheng Wang, Leyi Wei |
AttenSyn: An Attention-Based Deep Graph Neural Network for Anticancer Synergistic Drug Combination Prediction. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Mariona Torrens-Fontanals, Panagiotis Tourlas, Stefan Doerr, Gianni De Fabritiis |
PlayMolecule Viewer: A Toolkit for the Visualization of Molecules and Other Data. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Zhe Su, Yiying Tong, Guo-Wei Wei 0001 |
Hodge Decomposition of Single-Cell RNA Velocity. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Tuan Vinh, Loc Nguyen, Quang H. Trinh, Thanh-Hoang Nguyen-Vo, Binh P. Nguyen |
Predicting Cardiotoxicity of Molecules Using Attention-Based Graph Neural Networks. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Andrew S. Lee, Sarah Elliott, Hassan Harb, Logan T. Ward, Ian T. Foster, Larry A. Curtiss, Rajeev S. Assary |
Emin: A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Juan F. Avellaneda-Tamayo, Ana L. Chávez-Hernández, Diana L. Prado-Romero, José L. Medina-Franco |
Chemical Multiverse and Diversity of Food Chemicals. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Chaoshu Duan, Xuyang Liu, Wensheng Cai, Xueguang Shao |
Interpretable Perturbator for Variable Selection in near-Infrared Spectral Analysis. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Jianing Fan, Shao-Hua Shi, Hong Xiang, Li Fu, Yanjing Duan, Dong-Sheng Cao 0001, Hongwei Lu |
Predicting Elimination of Small-Molecule Drug Half-Life in Pharmacokinetics Using Ensemble and Consensus Machine Learning Methods. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Giada Ciardullo, Angela Parise, Mario Prejanò, Tiziana Marino |
Viral RNA Replication Suppression of SARS-CoV-2: Atomistic Insights into Inhibition Mechanisms of RdRp Machinery by ddhCTP. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Matic Broz, Chris Oostenbrink, Urban Bren |
The Effect of Microwaves on Protein Structure: Molecular Dynamics Approach. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Kaylen R. Meeks, Juan Ji, Mykola V. Protopopov, Olga O. Tarkhanova, Yurii S. Moroz, John J. Tanner |
Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | William J. Godinez, Vladimir Trifonov, Bin Fang, Guray Kuzu, Luying Pei, W. Armand Guiguemde, Eric J. Martin, Frederick J. King, Jeremy L. Jenkins, Peter Skewes-Cox |
Compound Activity Prediction with Dose-Dependent Transcriptomic Profiles and Deep Learning. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Hatem Helal, Jesun Firoz, Jenna A. Bilbrey, Henry Sprueill, Kristina M. Herman, Mario Michael Krell, Tom Murray, Manuel Lopez Roldan, Mike Kraus, Ang Li 0006, Payel Das, Sotiris S. Xantheas, Sutanay Choudhury |
Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Tong Xie, Yuwei Wan, Haoran Wang, Ina Østrøm, Shaozhou Wang, Mingrui He, Rong Deng, Xinyuan Wu, Clara Grazian, Chunyu Kit, Bram Hoex |
Opinion Mining by Convolutional Neural Networks for Maximizing Discoverability of Nanomaterials. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Andrew Rusinko III, Mohammad A. Rezaei, Lukas Friedrich, Hans-Peter Buchstaller, Daniel Kuhn, Ashwini Ghogare |
AIDDISON: Empowering Drug Discovery with AI/ML and CADD Tools in a Secure, Web-Based SaaS Platform. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Issar Arab, Kristof Egghe, Kris Laukens, Ke Chen, Khaled H. Barakat, Wout Bittremieux |
Benchmarking of Small Molecule Feature Representations for hERG, Nav1.5, and Cav1.2 Cardiotoxicity Prediction. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Jiashuo Zhang, Ruheng Wang, Leyi Wei |
MucLiPred: Multi-Level Contrastive Learning for Predicting Nucleic Acid Binding Residues of Proteins. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Sebastian Anila, Sergey A. Samsonov |
Benchmarking Water Models in Molecular Dynamics of Protein-Glycosaminoglycan Complexes. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Xuetong Yang, Junru Jin, Ruheng Wang, Zhongshen Li, Yu Wang, Leyi Wei |
CACPP: A Contrastive Learning-Based Siamese Network to Identify Anticancer Peptides Based on Sequence Only. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Philipe Oliveira Fernandes, Anna Letícia Teotonio Dias, Valtair Severino dos Santos Júnior, Mateus Sá Magalhães Serafim, Yamara Viana Sousa, Gustavo Claro Monteiro, Isabel Duarte Coutinho, Marilia Valli, Marina Mol Sena Andrade Verzola, Flaviano Melo Ottoni, Rodrigo Maia de Pádua, Fernando Bombarda Oda, André Gustavo dos Santos, Adriano Defini Andricopulo, Vanderlan da Silva Bolzani, Bruno Eduardo Fernandes Mota, Ricardo José Alves, Renata Barbosa de Oliveira, Thales Kronenberger, Vinicius Gonçalves Maltarollo |
Machine Learning-Based Virtual Screening of Antibacterial Agents against Methicillin-Susceptible and Resistant Staphylococcus aureus. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Zhong-Hao Ren, Chang-Qing Yu, Li-Ping Li, Zhu-Hong You, Zheng-Wei Li, Shanwen Zhang, Xiangxiang Zeng, Yi-Fan Shang |
SiSGC: A Drug Repositioning Prediction Model Based on Heterogeneous Simplifying Graph Convolution. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | |
Issue Editorial Masthead. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Prudencio Tossou, Cas Wognum, Michael Craig, Hadrien Mary, Emmanuel Noutahi |
Real-World Molecular Out-Of-Distribution: Specification and Investigation. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Xiaoyi Li, Wenyan Qu, Jing Yan, Jianjun Tan |
RPI-EDLCN: An Ensemble Deep Learning Framework Based on Capsule Network for ncRNA-Protein Interaction Prediction. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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| 1 | Gaurav Jhaa, Pattath D. Pancharatna, Musiri M. Balakrishnarajan |
Alternatives for Epoxides in Graphene Oxide. |
J. Chem. Inf. Model. |
2024 |
DBLP DOI BibTeX RDF |
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