JCIM & JCTC Journals
@JCIM_JCTC
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Tweets from Journal of Chemical Information and Modeling (JCIM) and Journal of Chemical Theory and Computation (JCTC) from @ACSPublications
Washington, DC
Joined February 2015
A Unified Peptide Generative Framework via a Weakly Order-Dependent Autoregressive Language Model and Lifelong Learning #LLMs ..#JCIM Vol65 Issue15 #MachineLearning #DeepLearning.
pubs.acs.org
Bioactive peptides have become strong candidates for a variety of clinical therapies due to their diverse advantages, which promote the development of deep generative models for peptide generation....
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RT @ML_Chem: Hierarchical AF2RAVE for Multiconformation Virtual Screening Targeting S100 Ca2+-Binding Proteins #machinelearning #compchem h….
pubs.acs.org
Protein function is driven by transitions between metastable conformations, many of which are not conserved across homologues, offering opportunities for selective drug design. Accurately modeling...
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RT @reymondgroup: 🎊The Front Cover Art for our recent paper: A View on Molecular Complexity from the GDB Chemical Space @Ye_Buehler @jrjrjl….
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RT @PrincetonChem: Congratulations to the Sharon Hammes-Schiffer Group for “Light-Matter Entanglement in Real-Time Nuclear–Electronic Orbit….
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RT @Siddarth_Achar: Our new paper is out in @JCIM_JCTC : Reactive Active Learning (RAL), an efficient framework for training machine-learne….
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RT @PracticalFrag: Cooler simulations, refined docking: Thermal Titration Molecular Dynamics(TTMD) protocol modified for fragments correctl….
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Uncertainty-Informed Screening for Safer Solvents Used in the Synthesis of Perovskites via Language Models #LLMs .#JCIM Vol65 Issue15 #MachineLearning #DeepLearning.
pubs.acs.org
Automated data curation for niche scientific topics, where data quality and contextual accuracy are paramount, poses significant challenges. Bidirectional contextual models such as BERT and ELMo...
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Expert-Guided Substructure Information Bottleneck for Molecular Property Prediction.#JCIM Vol65 Issue15 #MachineLearning #DeepLearning.
pubs.acs.org
Molecular property prediction plays a crucial role in cheminformatics, yet existing methods are constrained by data scarcity and molecular structural heterogeneity. The Mixture of Experts (MoE)...
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Integrating Machine Learning and SHAP Analysis to Advance the Rational Design of Benzothiadiazole Derivatives with Tailored Photophysical Properties .#JCIM Vol65 Issue15 #MachineLearning #DeepLearning.
pubs.acs.org
2,1,3-Benzothiadiazole (BTD) derivatives show promise in advanced photophysical applications, but designing molecules with optimal desired properties remains challenging due to complex structure–pr...
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QComp: A QSAR-Based Imputation Framework for Drug Discovery #DrugDiscovery #QSAR .#JCIM Vol65 Issue15 #MachineLearning #DeepLearning.
pubs.acs.org
In drug discovery, in vitro and in vivo experiments generate biochemical activity data that are crucial for evaluating the efficacy and toxicity of compounds. These data sets are massive, sparse, and...
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Transfer Learning for Heterocycle Retrosynthesis.@Ewa_Wiecz @jwpsin @sara_tanovic @matthewhollandm @fjduarteg @duarte_group @UniofOxford .#JCIM Vol65 Issue15 #MachineLearning #DeepLearning.
pubs.acs.org
Heterocycles are important scaffolds in medicinal chemistry that can be used to modulate the binding mode as well as the pharmacokinetic properties of drugs. The importance of heterocycles has been...
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SpeLL: An Agent for Natural Language-Driven Intelligent Spectral Modeling #LLMs .#JCIM Vol65 Issue15 #ApplicationNote.
pubs.acs.org
Spectrum large language model (SpeLL) was developed to tackle core challenges in near-infrared (NIR) spectral data modeling─the high level of expertise and substantial workload required by research...
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Recent Developments in Amber Biomolecular Simulations #MolecularDynamics .@vwcruzeiro @ggiambasu @awgoetz @yinglongmiao @daniel_r_roe @adrian_roitberg @darrinyork_lbsr @NaganMaria @kmerz1 .#JCIM Vol65 Issue15 #ApplicationNote.
pubs.acs.org
Amber is a molecular dynamics (MD) software package first conceived by Peter Kollman, his lab and collaborators to simulate biomolecular systems. The pmemd module is available as a serial version for...
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Construction of the Veterinary DrugBank and Drug Repurposing.#JCIM Vol65 Issue15 #ApplicationNote.
pubs.acs.org
AI-driven drug discovery relies on multiscale data integration. However, the veterinary drug development field currently lacks systematic integration of drug-disease-target information. To address...
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RT @JOC_OL: 2026 Rising Stars honors early-career chemists advancing organic and inorganic research. 📅 Deadline: Monday, October 20, 2025….
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RT @ACSPublications: Don't forget to nominate your chosen early-career researcher for the 2026 Rising Stars in Organic and Inorganic Chemis….
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RT @IOCBPrague: #research #hydrogenbond #NMR. Beyond Deshielding: NMR Evidence of Shielding in Hydridic and Protonic Hydrogen Bonds.(@Debas….
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Autoparty: Machine Learning-Guided Visual Inspection of Molecular Docking Results #MachineLearning #Docking .@LauraShub .#JCIM Vol65 Issue15 #ApplicationNote.
pubs.acs.org
Human inspection of potential drug compounds is crucial in the virtual drug screening pipeline. However, there is a pressing need to accelerate this process, as the number of molecules humans can...
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Qsarna: An Online Tool for Smart Chemical Space Navigation in Drug Design #DrugDesign .#JCIM Vol65 Issue15 #ApplicationNote.
pubs.acs.org
Drug discovery is a lengthy and resource-intensive process that requires innovative computational techniques to expedite the transition from laboratory research to life-saving medications. Here, we...
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