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Rational Methods for the Selection of Diverse Screening Compounds
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Discovery and chemical optimisation of a potent, Bi-cyclic antimicrobial inhibitor of Escherichia coli PBP3
inferred← citeshttps://doi.org/10.1038/srep28528openalex-snapshot
Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2
inferred← citeshttps://doi.org/10.1039/c2md00302copenalex-snapshot
Structural enrichment of HTS compounds from available commercial libraries
inferred← citeshttps://doi.org/10.1039/c7cc05379gopenalex-snapshot
Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase–TPX2 protein–protein interaction
inferred← citeshttps://doi.org/10.1039/c7ob00804jopenalex-snapshot
Divergent synthesis of biflavonoids yields novel inhibitors of the aggregation of amyloid β (1–42)
inferred← citeshttps://doi.org/10.1039/c9sc00616hopenalex-snapshot
Bayesian semi-supervised learning for uncertainty-calibrated prediction of molecular properties and active learning
inferred← citeshttps://doi.org/10.1080/07391102.2022.2148753openalex-snapshot
Molecular modelling of SdiA protein by selected flavonoid and terpenes compounds to attenuate virulence in Klebsiella pneumoniae
inferred← citeshttps://doi.org/10.1080/17425255.2021.1865309openalex-snapshot
Analyzing FDA-approved drugs for compliance of pharmacokinetic principles: should there be a critical screening parameter in drug designing protocols?
inferred← citeshttps://doi.org/10.1089/adt.2016.716openalex-snapshot
Development and Implementation of a High-Throughput High-Content Screening Assay to Identify Inhibitors of Androgen Receptor Nuclear Localization in Castration-Resistant Prostate Cancer Cells
inferred← citeshttps://doi.org/10.1093/bib/bbw105openalex-snapshot
Data-driven approaches used for compound library design, hit triage and bioactivity modeling in high-throughput screening
inferred← citeshttps://doi.org/10.1101/2020.06.19.160861openalex-snapshot
The Structure-Based Virtual Screening for Natural Compounds that Bind with the Activating Receptors of Natural Killer Cells
inferred← citeshttps://doi.org/10.1101/2024.03.20.581580openalex-snapshot
Discovery and chemical optimisation of a Potent, Bi-cyclic (Bicycle ® ) Antimicrobial Inhibitor of Escherichia coli PBP3
inferred← citeshttps://doi.org/10.1128/msystems.00644-21openalex-snapshot
Building Natural Product Libraries Using Quantitative Clade-Based and Chemical Clustering Strategies
inferred← citeshttps://doi.org/10.11637/aba.2023.36.3.103openalex-snapshot
Anti-proliferative Profiling of 6,000 Representative Compounds from the Korean Chemical Bank Diversified Compound Library in De-differentiated Schwann Cells
inferred← citeshttps://doi.org/10.1177/2211068213499758openalex-snapshot
Capture and Exploration of Sample Quality Data to Inform and Improve the Management of a Screening Collection
inferred← citeshttps://doi.org/10.1177/2472555218799713openalex-snapshot
Screening Strategies and Methods for Better Off-Target Liability Prediction and Identification of Small-Molecule Pharmaceuticals
inferred← citeshttps://doi.org/10.1177/2472555218803696openalex-snapshot
Design of the LifeArc Index Set and Retrospective Review of Its Performance: A Collection for Sharing
inferred← citeshttps://doi.org/10.1177/2472555219873557openalex-snapshot
The National Cancer Institute’s Plated Compound Sets Can Be a Valuable Resource for Academic Researchers
inferred← citeshttps://doi.org/10.1186/s13148-017-0342-6openalex-snapshot
Epigenetic assays for chemical biology and drug discovery
inferred← citeshttps://doi.org/10.1186/s13321-025-00946-0openalex-snapshot
Fragmenstein: predicting protein–ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding–based methodology
inferred← citeshttps://doi.org/10.1186/s13321-026-01274-7openalex-snapshot
Reinforcement learning for de novo RET inhibitor design: potency-focused optimization and polypharmacological multi-parameter optimization against resistance mutations
inferred← citeshttps://doi.org/10.1246/bcsj.20190080openalex-snapshot
Fluoroalkylation Methods for Synthesizing Versatile Building Blocks
inferred← citeshttps://doi.org/10.1371/journal.pone.0036503openalex-snapshot
Systematic Analysis of Cell Cycle Effects of Common Drugs Leads to the Discovery of a Suppressive Interaction between Gemfibrozil and Fluoxetine
inferred← citeshttps://doi.org/10.1517/17460441.2015.1043885openalex-snapshot
In silicotools used for compound selection during target-based drug discovery and development
inferred← citeshttps://doi.org/10.18097/bmcrm00303openalex-snapshot
Design of Highly Specific Structural Fragments for Filtering Compounds with Undesirable Activities
inferred← citeshttps://doi.org/10.20944/preprints201910.0174.v1openalex-snapshot
Computational Modeling on Aquaporin-3 as Skin Cancer Target: A Virtual Screening and Molecular Dynamic Simulation Study
inferred← citeshttps://doi.org/10.21203/rs.3.rs-1488438/v1openalex-snapshot
Research Status and Development Trends of Network Pharmacology in Chinese Medicine
inferred← citeshttps://doi.org/10.2174/0115680266300569240514101800openalex-snapshot
Natural Compounds that Modulate Circadian Rhythms
inferred← citeshttps://doi.org/10.2174/0929867324666170727120315openalex-snapshot
Allosteric Targeting of Aurora A Kinase Using Small Molecules: A Step Forward Towards Next Generation Medicines?
inferred← citeshttps://doi.org/10.2174/1568026619666190816101948openalex-snapshot
Virtual Screening Techniques in Drug Discovery: Review and Recent Applications
inferred← citeshttps://doi.org/10.26434/chemrxiv-2023-fxlxgopenalex-snapshot
iSIM: Instant Similarity
inferred← citeshttps://doi.org/10.26434/chemrxiv-2023-wgl32-v2openalex-snapshot
Traversing Chemical Space with Active Deep Learning
inferred← citeshttps://doi.org/10.26434/chemrxiv-2023-wgl32-v3openalex-snapshot
Traversing Chemical Space with Active Deep Learning: A Computational Framework for Low-data Drug Discovery
inferred← citeshttps://doi.org/10.3389/fchem.2018.00315openalex-snapshot
Advances in the Development of Shape Similarity Methods and Their Application in Drug Discovery
inferred← citeshttps://doi.org/10.3389/fchem.2020.00250openalex-snapshot
Computational Modeling on Aquaporin-3 as Skin Cancer Target: A Virtual Screening Study
inferred← citeshttps://doi.org/10.3389/fchem.2021.662688openalex-snapshot
Applications of Virtual Screening in Bioprospecting: Facts, Shifts, and Perspectives to Explore the Chemo-Structural Diversity of Natural Products
inferred← citeshttps://doi.org/10.3390/encyclopedia3020035openalex-snapshot
Molecular Filters in Medicinal Chemistry
inferred← citeshttps://doi.org/10.3390/ijms17091508openalex-snapshot
Virtual Screening Approaches towards the Discovery of Toll-Like Receptor Modulators
inferred← citeshttps://doi.org/10.3390/ijms22157773openalex-snapshot
BonMOLière: Small-Sized Libraries of Readily Purchasable Compounds, Optimized to Produce Genuine Hits in Biological Screens across the Protein Space
inferred← citeshttps://doi.org/10.3390/jof7010009openalex-snapshot
A Screen for Small Molecules to Target Candida albicans Biofilms
inferred← citeshttps://doi.org/10.3390/jox14040101openalex-snapshot
Overview of Computational Toxicology Methods Applied in Drug and Green Chemical Discovery
inferred← citeshttps://doi.org/10.3390/mol2net-03-05043openalex-snapshot
New Microbiological and Pharmacokinetic models
inferred← citeshttps://doi.org/10.3390/molecules25040938openalex-snapshot
Large-Scale Virtual Screening Against the MET Kinase Domain Identifies a New Putative Inhibitor Type
inferred← citeshttps://doi.org/10.3390/ph18071074openalex-snapshot
Network Pharmacology-Driven Sustainability: AI and Multi-Omics Synergy for Drug Discovery in Traditional Chinese Medicine
inferred← citeshttps://doi.org/10.3892/wasj.2021.136openalex-snapshot
Hippo(crates): An integrated atlas for natural product exploration through a state‑of‑the art pipeline in chemoinformatics
inferred← citeshttps://doi.org/10.4236/jct.2019.102014openalex-snapshot
New Insights into the Discovery of Novel Drugs to Treat Human Pulmonary Adenocarcinoma
inferred← citeshttps://doi.org/10.48550/arxiv.2103.10432openalex-snapshot
MARS: Markov Molecular Sampling for Multi-objective Drug Discovery
inferred← citeshttps://doi.org/10.70675/fb94a0b4zfa51z46b3za861zd268a040f302openalex-snapshot
N-Tosylhydrazones as a versatile building block in C-C and C-N bond construction : cyclization and biological activities
inferred← citeshttps://doi.org/10.9734/jpri/2020/v32i4831121openalex-snapshot
VLVS: A Knime Based Virtual Library Generation and Screening Workflow
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.