Liangren Zhang
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View article: Geometry-based BERT: An experimentally validated deep learning model for molecular property prediction in drug discovery
Geometry-based BERT: An experimentally validated deep learning model for molecular property prediction in drug discovery Open
View article: f-BGM enables fungi-specific genome mining in high accuracy and interpretability
f-BGM enables fungi-specific genome mining in high accuracy and interpretability Open
Emerging artificial intelligence (AI)-based genome mining methods have revolutionized the paradigm of bacterial secondary metabolite (SM) discovery. Fortunately, recent data accumulation of fungal biosynthetic gene clusters (BGC) fairly of…
View article: The Impact of ESG Performance and Digital Transformation on Financing Constraints in Chinese Capital Market-- Based on Data from Chinese A-Share Listed Companies
The Impact of ESG Performance and Digital Transformation on Financing Constraints in Chinese Capital Market-- Based on Data from Chinese A-Share Listed Companies Open
View article: GPX4 allosteric activators inhibit ferroptosis and exert myocardial protection in doxorubicin-induced myocardial injury mouse model
GPX4 allosteric activators inhibit ferroptosis and exert myocardial protection in doxorubicin-induced myocardial injury mouse model Open
View article: Latent Chemical Space Searching for Plug-in Multi-objective Molecule Generation
Latent Chemical Space Searching for Plug-in Multi-objective Molecule Generation Open
Molecular generation, an essential method for identifying new drug structures, has been supported by advancements in machine learning and computational technology. However, challenges remain in multi-objective generation, model adaptabilit…
View article: Discovery of novel and selective farnesoid X receptor antagonists through structure-based virtual screening, preliminary structure-activity relationship study, and biological evaluation
Discovery of novel and selective farnesoid X receptor antagonists through structure-based virtual screening, preliminary structure-activity relationship study, and biological evaluation Open
View article: Allosteric Activation of α7 Nicotinic Acetylcholine Receptors by Novel 2-Arylamino-thiazole-5-carboxylic Acid Amide Derivatives for the Improvement of Cognitive Deficits in Mice
Allosteric Activation of α7 Nicotinic Acetylcholine Receptors by Novel 2-Arylamino-thiazole-5-carboxylic Acid Amide Derivatives for the Improvement of Cognitive Deficits in Mice Open
Enhancing α7 nAChR function serves as a therapeutic strategy for cognitive disorders. Here, we report the synthesis and evaluation of 2-arylamino-thiazole-5-carboxylic acid amide derivatives 6-9 that as positive allosteric mo…
View article: Deep Reinforcement Learning Enables Better Bias Control in Benchmark for Virtual Screening
Deep Reinforcement Learning Enables Better Bias Control in Benchmark for Virtual Screening Open
Virtual screening (VS) has been incorporated into the paradigm of modern drug discovery. This field is now undergoing a new wave of revolution driven by artificial intelligence and more specifically, machine learning (ML). In terms of thos…
View article: Discovery of NLRP3 inhibitors using machine learning: Identification of a hit compound to treat NLRP3 activation-driven diseases
Discovery of NLRP3 inhibitors using machine learning: Identification of a hit compound to treat NLRP3 activation-driven diseases Open
View article: Identification of a small chemical as a lysosomal calcium mobilizer and characterization of its ability to inhibit autophagy and viral infection
Identification of a small chemical as a lysosomal calcium mobilizer and characterization of its ability to inhibit autophagy and viral infection Open
We previously identified glyceraldehyde 3‐phosphate dehydrogenase (GAPDH) as one of the cyclic adenosine diphosphoribose (cADPR)'s binding proteins and found that GAPDH participates in cADPR‐mediated Ca 2+ release from endoplasmic reticulu…
View article: Carbazole and tetrahydro-carboline derivatives as dopamine D3 receptor antagonists with the multiple antipsychotic-like properties
Carbazole and tetrahydro-carboline derivatives as dopamine D3 receptor antagonists with the multiple antipsychotic-like properties Open
View article: Deep Reinforcement Learning Enables Better Bias Control in Benchmark for Virtual Screening
Deep Reinforcement Learning Enables Better Bias Control in Benchmark for Virtual Screening Open
This compressed file contains all datasets made for the validation of MUBDsyn. datasets_int_val: 17 cases in this folder are derived from MUBD for GPCRs. MUBDreal was made by MUBD-DecoyMaker2.0 and MUBDsyn was made by MUBD-DecoyMakersyn. d…
View article: Deep Reinforcement Learning Enables Better Bias Control in Benchmark for Virtual Screening
Deep Reinforcement Learning Enables Better Bias Control in Benchmark for Virtual Screening Open
This compressed file contains all datasets made for the validation of MUBDsyn. datasets_int_val: 17 cases in this folder are derived from MUBD for GPCRs. MUBDreal was made by MUBD-DecoyMaker2.0 and MUBDsyn was made by MUBD-DecoyMakersyn. d…
View article: NSD3: Advances in cancer therapeutic potential and inhibitors research
NSD3: Advances in cancer therapeutic potential and inhibitors research Open
View article: Uni-RXN: A Unified Framework Bridging the Gap between Chemical Reaction Pretraining and Conditional Molecule Generation
Uni-RXN: A Unified Framework Bridging the Gap between Chemical Reaction Pretraining and Conditional Molecule Generation Open
Chemical reactions are the fundamental building blocks of drug design and organic chemistry research. In recent years, there has been a growing need for a large-scale deep-learning framework that can efficiently capture the basic rules of …
View article: CCDC 2132775: Experimental Crystal Structure Determination
CCDC 2132775: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Discovery of ML210-Based glutathione peroxidase 4 (GPX4) degrader inducing ferroptosis of human cancer cells
Discovery of ML210-Based glutathione peroxidase 4 (GPX4) degrader inducing ferroptosis of human cancer cells Open
View article: Machine learning- and structure-based discovery of a novel chemotype as FXR agonists for potential treatment of nonalcoholic fatty liver disease
Machine learning- and structure-based discovery of a novel chemotype as FXR agonists for potential treatment of nonalcoholic fatty liver disease Open
View article: Bridging the Gap between Chemical Reaction Pretraining and Conditional Molecule Generation with a Unified Model
Bridging the Gap between Chemical Reaction Pretraining and Conditional Molecule Generation with a Unified Model Open
Chemical reactions are the fundamental building blocks of drug design and organic chemistry research. In recent years, there has been a growing need for a large-scale deep-learning framework that can efficiently capture the basic rules of …
View article: The structure-based optimization of 3-substituted indolin-2-one derivatives as potent and isoform-selective c-Jun N-terminal kinase 3 (JNK3) inhibitors and biological evaluation
The structure-based optimization of 3-substituted indolin-2-one derivatives as potent and isoform-selective c-Jun N-terminal kinase 3 (JNK3) inhibitors and biological evaluation Open
View article: Plug-in Models: A Promising Direction for Molecular Generation
Plug-in Models: A Promising Direction for Molecular Generation Open
View article: Current Trends and Challenges in Drug-Likeness Prediction: Are They Generalizable and Interpretable?
Current Trends and Challenges in Drug-Likeness Prediction: Are They Generalizable and Interpretable? Open
Importance : Drug-likeness of a compound is an overall assessment of its potential to succeed in clinical trials, and is essential for economizing research expenditures by filtering compounds with unfavorable properties and poor developmen…
View article: Dual degradation mechanism of GPX4 degrader in induction of ferroptosis exerting anti-resistant tumor effect
Dual degradation mechanism of GPX4 degrader in induction of ferroptosis exerting anti-resistant tumor effect Open
View article: Discovery of Coumarin-Based MEK1/2 PROTAC Effective in Human Cancer Cells
Discovery of Coumarin-Based MEK1/2 PROTAC Effective in Human Cancer Cells Open
The RAF/MEK/ERK pathway is a crucial signal path which is closely associated with the proliferation, differentiation, and apoptosis of tumors. MEK1/2 is a key kinase target in the pathway, with ERK1/2 acting as the main substrate of it. De…
View article: Structural optimization and biological evaluation of 1-adamantylcarbonyl-4-phenylpiperazine derivatives as FXR agonists for NAFLD
Structural optimization and biological evaluation of 1-adamantylcarbonyl-4-phenylpiperazine derivatives as FXR agonists for NAFLD Open
View article: Recent advances in gout drugs
Recent advances in gout drugs Open
View article: Discovery of 2-(furan-2-ylmethylene)hydrazine-1-carbothioamide derivatives as novel inhibitors of SARS-CoV-2 main protease
Discovery of 2-(furan-2-ylmethylene)hydrazine-1-carbothioamide derivatives as novel inhibitors of SARS-CoV-2 main protease Open
View article: Optimization of 4-arylthiophene-3-carboxylic acid derivatives as inhibitors of ANO1: Lead optimization studies toward their analgesic efficacy for inflammatory pain
Optimization of 4-arylthiophene-3-carboxylic acid derivatives as inhibitors of ANO1: Lead optimization studies toward their analgesic efficacy for inflammatory pain Open
View article: Discovery of novel ataxia telangiectasia mutated (ATM) kinase modulators: Computational simulation, biological evaluation and cancer combinational chemotherapy study
Discovery of novel ataxia telangiectasia mutated (ATM) kinase modulators: Computational simulation, biological evaluation and cancer combinational chemotherapy study Open
View article: Design, synthesis and biological activities of benzo[d]imidazo[1,2-a]imidazole derivatives as TRPM2-specfic inhibitors
Design, synthesis and biological activities of benzo[d]imidazo[1,2-a]imidazole derivatives as TRPM2-specfic inhibitors Open