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ZINC20─A Free Ultralarge-Scale Chemical Database for Ligand Discovery

https://doi.org/10.1021/acs.jcim.0c00675

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What this work says

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ZINC 15 – Ligand Discovery for Everyone

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ZINC − A Free Database of Commercially Available Compounds for Virtual Screening

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Molecular docking workflows and pipelines

inferred← citeshttps://doi.org/10.1016/b978-0-443-49253-2.00029-5openalex-snapshot

Databases for molecular docking: PDB, ChEMBL, ZINC, PubChem

inferred← citeshttps://doi.org/10.1016/bs.armc.2025.08.001openalex-snapshot

Transforming modern drug discovery with machine learning – applications in ligand-based drug design

inferred← citeshttps://doi.org/10.1016/bs.armc.2025.08.002openalex-snapshot

Artificial intelligence for drug target identification

inferred← citeshttps://doi.org/10.1016/bs.mie.2022.07.025openalex-snapshot

A structure-guided computational screening approach for predicting plant enzyme–metabolite interactions

inferred← citeshttps://doi.org/10.1016/bs.pmch.2021.01.004openalex-snapshot

Use of molecular docking computational tools in drug discovery

inferred← citeshttps://doi.org/10.1016/j.abb.2024.110010openalex-snapshot

Leveraging shape screening and molecular dynamics simulations to optimize PARP1-Specific chemo/radio-potentiators for antitumor drug design

inferred← citeshttps://doi.org/10.1016/j.aichem.2024.100074openalex-snapshot

Conf-GEM: A geometric information-assisted direct conformation generation model

inferred← citeshttps://doi.org/10.1016/j.ailsci.2026.100183openalex-snapshot

Artificial intelligence in drug discovery: Integrating data, models, and mechanisms for next-generation therapeutics

inferred← citeshttps://doi.org/10.1016/j.apsb.2026.02.010openalex-snapshot

DeepHalo: Deep learning-powered exploration of halogenated metabolites uncovering antibacterial depsipeptides

inferred← citeshttps://doi.org/10.1016/j.artmed.2024.102986openalex-snapshot

A comprehensive survey of drug–target interaction analysis in allopathy and siddha medicine

inferred← citeshttps://doi.org/10.1016/j.asoc.2024.111898openalex-snapshot

Molecular sharing and molecular-specific representations for multimodal molecular property prediction

inferred← citeshttps://doi.org/10.1016/j.bbrc.2026.153540openalex-snapshot

Integrated discovery of SBLR876: a potent RAGE inhibitor mitigating AGE–RAGE–NF-κB-mediated cytotoxicity and inflammation in diabetic kidney disease

inferred← citeshttps://doi.org/10.1016/j.bbrc.2026.154710openalex-snapshot

In silico discovery and cellular validation of PBM-342: a novel PPAR-β/δ modulator for skeletal muscle differentiation

inferred← citeshttps://doi.org/10.1016/j.bbrep.2025.102167openalex-snapshot

Discovery and optimization of a guanylhydrazone-based small molecule to replace bFGF for cell culture applications

inferred← citeshttps://doi.org/10.1016/j.bioorg.2024.107826openalex-snapshot

Identification of novel RANKL inhibitors through in silico analysis

inferred← citeshttps://doi.org/10.1016/j.bioorg.2025.108279openalex-snapshot

Molecular simulations guided drugs repurposing to inhibit human GPx1 enzyme for cancer therapy

inferred← citeshttps://doi.org/10.1016/j.bioorg.2025.109165openalex-snapshot

Integrated virtual and experimental screening of natural products as potential anticancer agents against breast cancer

inferred← citeshttps://doi.org/10.1016/j.bioorg.2025.109296openalex-snapshot

Computer assisted discovery of novel nicotinamide phosphoribosyltransferase agonists to combat muscle atrophy

inferred← citeshttps://doi.org/10.1016/j.biopha.2024.117070openalex-snapshot

scDrug+: predicting drug-responses using single-cell transcriptomics and molecular structure

inferred← citeshttps://doi.org/10.1016/j.biopha.2025.118431openalex-snapshot

Deep learning model enables the discovery of a novel BET inhibitor YD-851

inferred← citeshttps://doi.org/10.1016/j.biotechadv.2025.108642openalex-snapshot

Current advancement in AI-integrated drug discovery: Methods and applications

inferred← citeshttps://doi.org/10.1016/j.biotechadv.2026.108843openalex-snapshot

A unified survey on drug-target interaction and binding affinity prediction: Models, representations, and challenges

inferred← citeshttps://doi.org/10.1016/j.bmc.2021.116562openalex-snapshot

Substituents of life: The most common substituent patterns present in natural products

inferred← citeshttps://doi.org/10.1016/j.bmc.2022.116879openalex-snapshot

Fragment hopping protocol for the design of small-molecule protein–protein interaction inhibitors

inferred← citeshttps://doi.org/10.1016/j.bmc.2023.117194openalex-snapshot

The most common linkers in bioactive molecules and their bioisosteric replacement network

inferred← citeshttps://doi.org/10.1016/j.bmc.2025.118282openalex-snapshot

10PL8 and 2fPL8 inhibit gastric cancer cell proliferation by targeting degradation of CDK6 proteins to arrest the cell cycle

inferred← citeshttps://doi.org/10.1016/j.bmc.2026.118754openalex-snapshot

Targeting the NAD+ salvage pathway: Identification of bifunctional NAMPT inhibitors and SIRT1 activators through pharmacophore-based virtual screening

inferred← citeshttps://doi.org/10.1016/j.bpc.2025.107470openalex-snapshot

Identification of potential Abl kinase inhibitors using virtual screening and free energy calculations for the treatment of chronic myeloid leukemia

inferred← citeshttps://doi.org/10.1016/j.bpj.2022.11.001openalex-snapshot

Describing inhibitor specificity for the amino acid transporter LAT1 from metainference simulations

inferred← citeshttps://doi.org/10.1016/j.cancergen.2025.04.004openalex-snapshot

Clinicopathological correlation of PTPN3 expression in breast cancer and in silico drug screening against PTPN3 for therapeutics

inferred← citeshttps://doi.org/10.1016/j.canlet.2024.216920openalex-snapshot

A natural compound melatonin enhances the effects of Nimotuzumab via inhibiting EGFR in glioblastoma

inferred← citeshttps://doi.org/10.1016/j.cbpa.2022.102156openalex-snapshot

Emerging frontiers in virtual drug discovery: From quantum mechanical methods to deep learning approaches

inferred← citeshttps://doi.org/10.1016/j.ccr.2025.217383openalex-snapshot

On the use of chemical bonding descriptors in machine learning

inferred← citeshttps://doi.org/10.1016/j.ccst.2025.100447openalex-snapshot

SAGE-Amine: Generative Amine design with multi-property optimization for efficient CO2 capture

inferred← citeshttps://doi.org/10.1016/j.cej.2024.157677openalex-snapshot

Switch on amine substrate reactivity towards hexaazaisowurtzitane cage: Insights from a tailored machine learning model

inferred← citeshttps://doi.org/10.1016/j.cej.2024.158578openalex-snapshot

Advanced transformer models for structure-property relationship predictions of ionic liquid melting points

inferred← citeshttps://doi.org/10.1016/j.ceja.2025.100804openalex-snapshot

Machine-learning-driven QSPR models for energetic molecules: A review on safety and energetic properties prediction

inferred← citeshttps://doi.org/10.1016/j.celbio.2026.100445openalex-snapshot

Artificial intelligence in antibiotic discovery: Applications, challenges, and future outlook

inferred← citeshttps://doi.org/10.1016/j.cell.2023.04.010openalex-snapshot

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

inferred← citeshttps://doi.org/10.1016/j.cell.2026.01.003openalex-snapshot

Unified modeling of 3D molecular generation via atomic interactions with PocketXMol

inferred← citeshttps://doi.org/10.1016/j.ces.2023.119621openalex-snapshot

A novel magnetic porous organic cage adsorbent for high-efficient removal of endocrine disrupting chemicals from environmental water

inferred← citeshttps://doi.org/10.1016/j.chphi.2023.100455openalex-snapshot

Design, 3D-QSAR, molecular docking, ADMET, molecular dynamics and MM-PBSA simulations for new anti-breast cancer agents

inferred← citeshttps://doi.org/10.1016/j.chroma.2024.465164openalex-snapshot

A multi-component, multi-target, and multi-pathway prediction method for Chinese medicine based on the combination of mass spectrometry analysis and network analysis: An example using Weifuchun

inferred← citeshttps://doi.org/10.1016/j.cjche.2026.07.039openalex-snapshot

High-throughput combinatorial design of energetic materials based on molecular skeletons and substituents by graph neural network

inferred← citeshttps://doi.org/10.1016/j.cmp.2025.10.003openalex-snapshot

Computational strategies for antimicrobial discovery: From machine learning to multiscale simulation

inferred← citeshttps://doi.org/10.1016/j.coche.2025.101217openalex-snapshot

The elephant in the lab: synthesizability in generative small-molecule design

inferred← citeshttps://doi.org/10.1016/j.colsurfb.2025.114538openalex-snapshot

Revealing the mechanism of two rimantadine derivatives inhibiting Aβ aggregation and destabilizing Aβ protofibrils by molecular dynamics simulation

inferred← citeshttps://doi.org/10.1016/j.combustflame.2026.114998openalex-snapshot

A machine learning method to predict rate constants in ammonium dinitramide combustion kinetic model

inferred← citeshttps://doi.org/10.1016/j.commatsci.2025.114466openalex-snapshot

High-throughput discovery of large barocaloric effects

inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2022.107648openalex-snapshot

Discovering inhibitors of TEAD palmitate binding pocket through virtual screening and molecular dynamics simulation

inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2023.107811openalex-snapshot

Ensemble-based, high-throughput virtual screening of potential inhibitor targeting putative farnesol dehydrogenase of Metisa plana (Lepidoptera: Psychidae)

inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2025.108420openalex-snapshot

In silico discovery of novel compounds for FAK activation using virtual screening, AI-based prediction, and molecular dynamics

inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2026.109346openalex-snapshot

Mechanistic insights into Ginkgo biloba leaves against cisplatin-induced ototoxicity: An approach combining network pharmacology and computer simulation

inferred← citeshttps://doi.org/10.1016/j.compbiomed.2023.106645openalex-snapshot

Identification of potential ATP-competitive cyclin-dependent kinase 1 inhibitors: De novo drug generation, molecular docking, and molecular dynamics simulation

inferred← citeshttps://doi.org/10.1016/j.compbiomed.2025.110695openalex-snapshot

In silico screening of a designed focused chemical space identifies novel alkyl hydrazides as potent HDAC11 inhibitors

inferred← citeshttps://doi.org/10.1016/j.compbiomed.2025.111226openalex-snapshot

Designing new hit series of JAK3 inhibitors using generative AI, reinforcement learning, and molecular dynamics

inferred← citeshttps://doi.org/10.1016/j.compbiomed.2025.111246openalex-snapshot

Structure-guided discovery of ubiquitin-specific protease 7 inhibitors through integrative quantitative structure-activity relationship modeling, docking, and molecular dynamics

showing the first 200 of 1032

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