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New σ and 5-HT1A Receptor Ligands: ω-(Tetralin-1-yl)-n-alkylamine Derivatives

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Structure-based discovery of conformationally selective inhibitors of the serotonin transporter

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A Comprehensive Survey of Prospective Structure-Based Virtual Screening for Early Drug Discovery in the Past Fifteen Years

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TRPA1 modulation by Sigma-1 receptor prevents oxaliplatin-induced painful peripheral neuropathy

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Targeting Sigma Receptors for the Treatment of Neurodegenerative and Neurodevelopmental Disorders

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Conserved Sites and Recognition Mechanisms of T1R1 and T2R14 Receptors Revealed by Ensemble Docking and Molecular Descriptors and Fingerprints Combined with Machine Learning

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The impact of library size and scale of testing on virtual screening

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Prioritizing Virtual Screening with Interpretable Interaction Fingerprints

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A proteome-wide map of 20(S)-hydroxycholesterol interactors in cell membranes

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Sigma-2 Receptors—From Basic Biology to Therapeutic Target: A Focus on Age-Related Degenerative Diseases

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Large library docking identifies positive allosteric modulators of the calcium-sensing receptor

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Large library docking for novel SARS‐CoV ‐2 main protease non‐covalent and covalent inhibitors

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Modeling protein–ligand interactions for drug discovery in the era of deep learning

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Docking for EP4R antagonists active against inflammatory pain

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Towards Structure-Guided Development of Pain Therapeutics Targeting Voltage-Gated Sodium Channels

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Structure-based discovery of CFTR potentiators and inhibitors

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Systematic Investigation of Docking Failures in Large-Scale Structure-Based Virtual Screening

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The Science and Art of Structure-Based Virtual Screening

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AI-Powered Virtual Screening of Large Compound Libraries Leads to the Discovery of Novel Inhibitors of Sirtuin-1

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CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson’s Disease Associated Protein

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Highly specific σ 2 R/TMEM97 ligand FEM-1689 alleviates neuropathic pain and inhibits the integrated stress response

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Large-Scale Docking in the Cloud

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Assessing Boltz-2 Performance for the Binding Classification of Docking Hits

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Structural enzymology of cholesterol biosynthesis and storage

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HIt Discovery using docking ENriched by GEnerative Modeling (HIDDEN GEM): A novel computational workflow for accelerated virtual screening of ultra‐large chemical libraries

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The Sigma Receptors in Alzheimer’s Disease: New Potential Targets for Diagnosis and Therapy

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Structure-Based Design of a Chemical Probe Set for the 5-HT 5A Serotonin Receptor

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Deep Machine Learning for Computer-Aided Drug Design

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Advances in structure-based drug design: The potential for precision therapeutics in psychiatric disorders

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Discovery of Potent Cholinesterase Inhibition-Based Multi-Target-Directed Lead Compounds for Synaptoprotection in Alzheimer’s Disease

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Characterization of CM-398, a Novel Selective Sigma-2 Receptor Ligand, as a Potential Therapeutic for Neuropathic Pain

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Regression-Based Active Learning for Accessible Acceleration of Ultra-Large Library Docking

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σ2 Receptor and Its Role in Cancer with Focus on a MultiTarget Directed Ligand (MTDL) Approach

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AI-Enhanced Adaptive Virtual Screening Platform Enabling Exploration of 69 Billion Molecules Discovers Structurally Validated FSP1 InhibitorsPreprint

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Structure-based discovery of novel P-glycoprotein inhibitors targeting the nucleotide binding domains

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A Database for Large-Scale Docking and Experimental Results

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An equivariant generative framework for molecular graph-structure Co-design

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Identifying Artifacts from Large Library Docking

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Fentanyl Structure as a Scaffold for Opioid/Non-Opioid Multitarget Analgesics

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DOCK 6: Incorporating hierarchical traversal through precomputed ligand conformations to enable large‐scale docking

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On the Difficulty to Rescore Hits from Ultralarge Docking Screens

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Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase Inhibitors

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Exploring the combinatorial explosion of amine–acid reaction space via graph editing

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Protein Structure-Based Organic Chemistry-Driven Ligand Design from Ultralarge Chemical Spaces

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New perspective of small-molecule antiviral drugs development for RNA viruses

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AlphaFold2 structures template ligand discoveryPreprint

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AI-Designed Molecules in Drug Discovery, Structural Novelty Evaluation, and Implications

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Augmented BindingNet dataset for enhanced ligand binding pose predictions using deep learning

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Structure-based discovery of highly bioavailable, covalent, broad-spectrum coronavirus M Pro inhibitors with potent in vivo efficacy

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Screening of σ2 Receptor Ligands and In Vivo Evaluation of 11C-Labeled 6,7-Dimethoxy-2-[4-(4-methoxyphenyl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline for Potential Use as a σ2 Receptor Brain PET Tracer

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Virtual library docking for cannabinoid-1 receptor agonists with reduced side effects

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σ2R/TMEM97 in retinal ganglion cell degeneration

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Overlap of On‐demand Ultra‐large Combinatorial Spaces with On‐the‐shelf Drug‐like Libraries

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Illuminating the understudied GPCR-ome

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Design and Synthesis of Orally Active Quinolyl Pyrazinamides as Sigma 2 Receptor Ligands for the Treatment of Pancreatic Cancer

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Deep-learning-based de novo discovery and design of therapeutics that reverse disease-associated transcriptional phenotypes

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Adamantane-derived scaffolds targeting the sigma-2 receptor; an in vitro and in silico study

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Discovery of AD258 as a Sigma Receptor Ligand with Potent Antiallodynic Activity

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Current emerging therapeutic targets and clinical investigational agents for schizophrenia: Challenges and opportunities

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Bridging Known and Unknown Unknowns: From Natural Products and Their Mimics to Unmet Needs in Neuroscience

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Differential Responses to Sigma-1 or Sigma-2 Receptor Ablation in Adiposity, Fat Oxidation, and Sexual Dimorphism

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Conformationally Restricted σ1 Receptor Antagonists from (−)-Isopulegol

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Loss of Sigma-2 Receptor/TMEM97 Is Associated with Neuropathic Injury-Induced Depression-Like Behaviors in Female Mice

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Synthesis, Computational Insights, and Evaluation of Novel Sigma Receptors Ligands

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Advances with the discovery and development of novel sigma 1 receptor antagonists for the management of pain

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The Emerging Role of Sigma Receptors in Pain Medicine

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Exploring Novel Antidepressants Targeting G Protein-Coupled Receptors and Key Membrane Receptors Based on Molecular Structures

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Docking 14 Million Virtual Isoquinuclidines against the μ and κ Opioid Receptors Reveals Dual Antagonists–Inverse Agonists with Reduced Withdrawal Effects

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Structure-based virtual screening of ultra-large chemical spaces: Advances and pitfalls

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Discovery of WLB-89462, a New Drug-like and Highly Selective σ2 Receptor Ligand with Neuroprotective Properties

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Recent advances in drug discovery efforts targeting the sigma 1 receptor system: Implications for novel medications designed to reduce excessive drug and food seeking

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First-In-Class Thiosemicarbazone Metal Complexes Targeting the Sigma-2 Receptor (S2R) as an Innovative Strategy against Pancreatic Cancer

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TargetSA: adaptive simulated annealing for target-specific drug design

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Sigma-2 Receptor Ligand Binding Modulates Association between TSPO and TMEM97

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Discovery and computational studies of piperidine/piperazine-based compounds endowed with sigma receptor affinity

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AlphaFold3 for Structure-guided Ligand DiscoveryPreprint

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Sigma Receptor Ligands Are Potent Antiprion Compounds that Act Independently of Sigma Receptor Binding

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Introducing SpaceGA: A Search Tool to Accelerate Large Virtual Screenings of Combinatorial Libraries

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Exploration of Diazaspiro Cores as Piperazine Bioisosteres in the Development of σ2 Receptor Ligands

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Unde venisti PGRMC? Grand-Scale Biology from Early Eukaryotes and Eumetazoan Animal Origins

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Retinal Photoreceptor Protection in an AMD-Related Mouse Model by Selective Sigma-1 or Sigma-2 Receptor Modulation

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New Pharmacological Strategies against Pancreatic Adenocarcinoma: The Multifunctional Thiosemicarbazone FA4

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Structure-activity relationships of mixed σ1R/σ2R ligands with antiproliferative and anticancer effects

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Large library docking for cannabinoid-1 receptor agonists with reduced side effectsPreprint

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A bottom-up approach to find lead compounds in expansive chemical spaces

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Virtual screening identifies novel high-affinity σ 1 receptor ligandsPreprint

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Exploring the Selectivity Profile of Sigma Receptor Ligands by Molecular Docking and Pharmacophore Analyses

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Recent Developments in Sigma-2 Receptor Compounds for Pain

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Discovery of 3‐(2‐aminoethyl)‐thiazolidine‐2,4‐diones as a novel chemotype of sigma‐1 receptor ligands

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Computational screening of natural and natural-like compounds to identify novel ligands for sigma-2 receptor

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