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OSIRIS, an Entirely in-House Developed Drug Discovery Informatics System

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/jcc.540080710openalex-snapshot

An efficient newton‐like method for molecular mechanics energy minimization of large molecules

inferredcites →https://doi.org/10.1006/jmbi.1999.3371openalex-snapshot

Knowledge-based scoring function to predict protein-ligand interactions

inferredcites →https://doi.org/10.1007/0-387-29362-0openalex-snapshot

Bioinformatics and Computational Biology Solutions Using R and Bioconductor

inferredcites →https://doi.org/10.1007/978-3-642-56927-2openalex-snapshot

Self-Organizing Maps

inferredcites →https://doi.org/10.1016/j.drudis.2006.02.008openalex-snapshot

Integrating molecular design resources within modern drug discovery research: the Roche experience

inferredcites →https://doi.org/10.1016/j.drudis.2006.10.002openalex-snapshot

Saving big pharma from drowning in the data pool

inferredcites →https://doi.org/10.1016/j.drudis.2006.10.009openalex-snapshot

The role of the informatics framework in early lead discovery

inferredcites →https://doi.org/10.1016/s1359-6446(02)02271-7openalex-snapshot

Bio- and chemo-informatics beyond data management: crucial challenges and future opportunities

inferredcites →https://doi.org/10.1016/s1359-6446(02)02433-9openalex-snapshot

Discovery informatics: its evolving role in drug discovery

inferredcites →https://doi.org/10.1021/cen-v085n036.p029openalex-snapshot

INSIGHTS

inferredcites →https://doi.org/10.1021/ci00057a005openalex-snapshot

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

inferredcites →https://doi.org/10.1021/ci034269oopenalex-snapshot

Process-Driven Information Management System at a Biotech Company: Concept and Implementation

inferredcites →https://doi.org/10.1021/ci050358kopenalex-snapshot

Toxicity-Indicating Structural Patterns

inferredcites →https://doi.org/10.1021/ci700267wopenalex-snapshot

Advanced Biological and Chemical Discovery (ABCD): Centralizing Discovery Knowledge in an Inherently Decentralized World

inferredcites →https://doi.org/10.1021/ci700359jopenalex-snapshot

Flexophore, a New Versatile 3D Pharmacophore Descriptor That Considers Molecular Flexibility

inferredcites →https://doi.org/10.1023/a:1020877402759openalex-snapshot

Current trends in lead discovery: Are we looking for the appropriate properties?

inferredcites →https://doi.org/10.1038/nrd1608openalex-snapshot

Data integration: challenges for drug discovery

inferredcites →https://doi.org/10.1371/journal.pcbi.0030105openalex-snapshot

A View from the Dark Side

inferredcites →https://doi.org/10.2174/1389557043402991openalex-snapshot

Decision Support Systems in Drug Discovery

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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In SilicoADME/Tox Predictions

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APPLICATIONS OF CHEMINFORMATICS IN PHARMACEUTICAL RESEARCH

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USING CHEMOINFORMATICS TOOLS TO ANALYZE CHEMICAL ARRAYS IN LEAD OPTIMIZATION

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Bioinformatics and Cheminformatics Tools in Early Drug Discovery

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Key Features of a Compound Management System

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Synthesis and DNA‐binding study of imidazole linked thiazolidinone derivatives

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Schiff Base Derivatives of Benzothiazole and Benzamide as Promising Antimicrobial Agents: Integrated In Silico and In Vitro Evaluation

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In silico insights into potential gut microbial modulation of NAD+ metabolism and longevity

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Integrated design environment: A multi‐use platform for design idea capture, evaluation, and tracking in medicinal chemistry

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Computational investigation of pyrazinamide drugs and its transition metal complexes using a DFT approach

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Microwave‐assisted synthesis and antimicrobial activity of novel spiro 1,3,4‐thiadiazolines from isatin derivatives

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Guided Iterative Substructure Search (GI-SSS) - A New Trick for an Old Dog

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Synthesis of Pyrazoline‐Embedded 1,2,3‐Triazole Derivatives via 1,3‐Dipolar Cycloaddition Reactions with in vitro and in silico Studies

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Characterization and in‐silico toxicity prediction of the oxidative degradation products of Pimozide

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4-Methyl-7-Amino/Amido Coumarin Derivatives as Potential Antimicrobials and Antioxidants

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VSDMIP 1.5: an automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface

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An informatic pipeline for managing high-throughput screening experiments and analyzing data from stereochemically diverse libraries

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Discovery of Novel Potent Small Natural Molecules Able to Enhance Attenuation of the Pathobiology of Gastric Cancer-Associated Helicobacter pylori by Molecular Modeling

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inferred← citeshttps://doi.org/10.1007/s11030-024-11023-3openalex-snapshot

Insight on novel sulfamoylphenyl pyrazole derivatives as anticancer carbonic anhydrase inhibitors

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Synthesis of Coumarins Coupled with Benzamides as Potent Antimicrobial Agents

inferred← citeshttps://doi.org/10.1007/s12154-016-0160-xopenalex-snapshot

Antifungal and anthelmintic activity of novel benzofuran derivatives containing thiazolo benzimidazole nucleus: an in vitro evaluation

inferred← citeshttps://doi.org/10.1007/s40203-023-00157-1openalex-snapshot

In-silico identification of small molecule benzofuran-1,2,3-triazole hybrids as potential inhibitors targeting EGFR in lung cancer via ligand-based pharmacophore modeling and molecular docking studies

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Ultrasound-Assisted Eco-Friendly Synthesis of Novel Quinoline N-acylhydrazones as Potent Anti-α-Amylase Agents: in Vitro and Computational investigations

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The interaction and mechanism of monoterpenes with tyramine receptor (SoTyrR) of rice weevil (Sitophilus oryzae)

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Exploring the inhibitory potential of Lippia Javanica phytochemicals against SARS-CoV-2 Omicron variant Mpro using molecular modelling approaches

inferred← citeshttps://doi.org/10.1007/s44371-025-00458-8openalex-snapshot

Anthocyanin derived chitinase ınhibitors for neuroinflammatory modulation in ALS therapy

inferred← citeshttps://doi.org/10.1007/s44371-026-00723-4openalex-snapshot

Computational investigation of Crateva religiosa bark phytoconstituents as potential modulators of Hyperthyroidism

inferred← citeshttps://doi.org/10.1016/j.adcanc.2022.100056openalex-snapshot

Computational screening of benzophenone integrated derivatives (BIDs) targeting the NACHT domain of the potential target NLRP3 inflammasome

inferred← citeshttps://doi.org/10.1016/j.aichem.2023.100009openalex-snapshot

Discovery of novel CaMK-II inhibitor for the possible mitigation of arrhythmia through pharmacophore modelling, virtual screening, molecular docking, and toxicity prediction

inferred← citeshttps://doi.org/10.1016/j.arabjc.2011.10.007openalex-snapshot

Molecular docking studies of some new imidazole derivatives for antimicrobial properties

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Mechanistic insights into novel cyano-pyrimidine pendant chalcone derivatives as LSD1 inhibitors by docking, ADMET, MM/GBSA, and molecular dynamics simulation

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Synthesis, in silico preclinical evaluation, antidepressant potential of 5-substituted phenyl-3-(thiophen-2-yl)-4,5-dihydro-1h-pyrazole-1-carboxamides

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Isolation of chemical constituents from Spilanthes calva DC: Toxicity, anthelmintic efficacy and in silico studies

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11a-N-tosyl-5-carbapterocarpans: Synthesis, antineoplastic evaluation and in silico prediction of ADMETox properties

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Probing the antibacterial and anticancer potential of tryptamine based mixed ligand Schiff base Ruthenium(III) complexes

inferred← citeshttps://doi.org/10.1016/j.bioorg.2019.102968openalex-snapshot

Synthesis and evaluation of Quinoline-3-carbonitrile derivatives as potential antibacterial agents

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Synthesis, characterization and anti-inflammatory properties of karanjin (Pongamia pinnata seed) and its derivatives

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Microwave assisted one-pot synthesis, photophysical and physicochemical studies of novel biologically active heterocyclic Donor (D)-π-Acceptor (A) chromophore

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Synthesis, in vitro anticancer activity and in silico studies of certain pyrazole-based derivatives as potential inhibitors of cyclin dependent kinases (CDKs)

inferred← citeshttps://doi.org/10.1016/j.bioorg.2023.106910openalex-snapshot

Synthesis, molecular modeling Insights, and anticancer assessment of novel polyfunctionalized Pyridine congeners

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Synthesis of new trypanocidal agents from the hybridisation of metronidazole and eugenol analogues

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Molecular docking approach for the design and synthesis of new pyrazolopyrimidine analogs of roscovitine as potential CDK2 inhibitors endowed with pronounced anticancer activity

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Novel imidazo[2,1-b]thiazoles and imidazo[1,2-a]pyridines tethered with indolinone motif as VEGFR-2 inhibitors and apoptotic inducers: Design, synthesis and biological evaluations

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Synergistic effects of in vitro combinations of piplartine, epiisopiloturine and praziquantel against Schistosoma mansoni

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Toward a hierarchical virtual screening and toxicity risk analysis for identifying novel CA XII inhibitors

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Synthesis, ADME studies, toxicity estimation, and exploration of molecular recognition of thiophene based chalcones towards monoamine oxidase-A and B

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Early phase drug discovery: Cheminformatics and computational techniques in identifying lead series

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Kinase inhibitory potencies and in vitro antiproliferative activities of N-10 substituted pyrrolo[2,3-a]carbazole derivatives

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Computational approach based on freely accessible tools for antimicrobial drug design

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SARS-CoV-2 main protease inhibition by natural compounds

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Synthesis and characterization of 3-[3-(1H-benzimidazol-2-ylsulfanyl)-3-phenyl propanoyl]-2H-chromen-2-one derivatives as potential biological agents

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Fast and shift-insensitive similarity comparisons of NMR using a tree-representation of spectra

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Reporting biological assay screening results for maximum impact

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A molecular informatics view on best practice in multi-parameter compound optimization

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A chemistry wiki to facilitate and enhance compound design in drug discovery

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Data-driven medicinal chemistry in the era of big data

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Collaborative practices for medicinal chemistry research across the big pharma and not-for-profit interface

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Synthesis and anticancer activities of some novel 2-(benzo[d]thiazol-2-yl)-8-substituted-2H-pyrazolo[4,3-c]quinolin-3(5H)-ones

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New thiophene pyrazole hybrid: An efficient synthesis, X-ray analysis, computational and in silico studies

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In silico evidence of antiviral activity against SARS-CoV-2 main protease of oligosaccharides from Porphyridium sp.

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Digitalizing the design-make-test-analyze workflow in drug discovery with an electronic inventory platform

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SAR/QSAR methods in public health practice

inferred← citeshttps://doi.org/10.1016/j.tet.2021.132454openalex-snapshot

Synthesis and evaluation of tryptanthrins as antitumor agents

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Assessment of predictivity of volatile organic compounds carcinogenicity and mutagenicity by freeware in silico models

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Anti- Toxoplasma gondii screening of MMV pandemic response box and evaluation of RWJ-67657 efficacy in chronically infected mice

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Information Retrieval and Text Mining Technologies for Chemistry

inferred← citeshttps://doi.org/10.1021/acs.jcim.1c01041openalex-snapshot

Fully Automated Creation of Virtual Chemical Fragment Spaces Using the Open-Source Library OpenChemLib

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Investigation of Unprecedented Sites and Proposition of New Ligands for Programmed Cell Death Protein I through Molecular Dynamics with Probes and Virtual Screening

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Discovery and Characterization of a New Class of C5aR1 Antagonists Showing In Vivo Activity

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Targeting of HSP27 and MMP-2/9 Crosstalk by High-Throughput Drug Repurposing Strategies Identifies Paroxetine as a Potential Candidate in Glioblastoma

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Rapid Discovery and Structure–Activity Relationships of Pyrazolopyrimidines That Potently Suppress Breast Cancer Cell Growth via SRC Kinase Inhibition with Exceptional Selectivity over ABL Kinase

inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c03294openalex-snapshot

Structural Decoding of a Small Molecular Inhibitor on the Binding of SARS-CoV-2 to the ACE 2 Receptor

inferred← citeshttps://doi.org/10.1021/acs.jpcb.5c03665openalex-snapshot

Inhibition of Insulin Amyloid Fibrillation by the Putative Anticancer Alkaloid Chelerythrine: Spectroscopic, Imaging, and Theoretical Investigations

inferred← citeshttps://doi.org/10.1021/acsinfecdis.1c00450openalex-snapshot

Discovery and Optimization of 6-(1-Substituted pyrrole-2-yl)-s-triazine Containing Compounds as Antibacterial Agents

inferred← citeshttps://doi.org/10.1021/acsomega.2c01342openalex-snapshot

Lepidium meyenii (Maca) Roots: UPLC-HRMS, Molecular Docking, and Molecular Dynamics

inferred← citeshttps://doi.org/10.1021/acsomega.5c05130openalex-snapshot

Phenotypic Screening of the MMV Global Health Priority Box Identifies Selective Compounds with Anti- Toxoplasma gondii Activity

inferred← citeshttps://doi.org/10.1021/ci200253gopenalex-snapshot

Integrated Project Views: Decision Support Platform for Drug Discovery Project Teams

inferred← citeshttps://doi.org/10.1021/ci2003297openalex-snapshot

DEGAS: Sharing and Tracking Target Compound Ideas with External Collaborators

inferred← citeshttps://doi.org/10.1021/ci400202topenalex-snapshot

Discovery of New Inhibitors of Mycobacterium tuberculosis InhA Enzyme Using Virtual Screening and a 3D-Pharmacophore-Based Approach

inferred← citeshttps://doi.org/10.1021/ci500469fopenalex-snapshot

Creating Context for the Experiment Record. User-Defined Metadata: Investigations into Metadata Usage in the LabTrove ELN

inferred← citeshttps://doi.org/10.1021/ci500588jopenalex-snapshot

DataWarrior: An Open-Source Program For Chemistry Aware Data Visualization And Analysis

inferred← citeshttps://doi.org/10.1021/ci500598eopenalex-snapshot

FOCUS — Development of a Global Communication and Modeling Platform for Applied and Computational Medicinal Chemists

inferred← citeshttps://doi.org/10.1021/ci9002443openalex-snapshot

Project-Focused Activity and Knowledge Tracker: A Unified Data Analysis, Collaboration, and Workflow Tool for Medicinal Chemistry Project Teams

inferred← citeshttps://doi.org/10.1038/s41598-024-51708-1openalex-snapshot

CuO nanoparticles for green synthesis of significant anti-Helicobacter pylori compounds with in silico studies

inferred← citeshttps://doi.org/10.1038/s41598-024-73972-xopenalex-snapshot

Bio-computational modeling, POM analysis and molecular dynamic simulation for novel synthetic quinolone and benzo[d][1,3]oxazine candidates as antimicrobial inhibitors

inferred← citeshttps://doi.org/10.1038/s41598-025-11599-2openalex-snapshot

Statine-based peptidomimetics as SARS-CoV-2 Papain-like protease inhibitors: in Silico and in vitro studies

inferred← citeshttps://doi.org/10.1039/c3ob41302kopenalex-snapshot

Regio- and stereoselective synthesis of spirooxindole 1′-nitro pyrrolizidines with five concurrent stereocenters under aqueous medium and their bioprospection using the zebrafish (Danio rerio) embryo model

inferred← citeshttps://doi.org/10.1039/c7md00628dopenalex-snapshot

Development of piperazine-1-carbothioamide chitosan silver nanoparticles (P1C-Tit*CAgNPs) as a promising anti-inflammatory candidate: a molecular docking validation

inferred← citeshttps://doi.org/10.1039/d1nj02453aopenalex-snapshot

Discovery of 3-chlorobenzyl-linked 1,9-diazaspiro[5.5]undecane derivatives, a lead for dengue virus type 2 infection

inferred← citeshttps://doi.org/10.1039/d1ra03956copenalex-snapshot

Drug repurposing and computational modeling for discovery of inhibitors of the main protease (M pro ) of SARS-CoV-2

inferred← citeshttps://doi.org/10.1039/d4ra06500jopenalex-snapshot

Discovery of pyrazole-based analogs as CDK2 inhibitors with apoptotic-inducing activity: design, synthesis and molecular dynamics study

inferred← citeshttps://doi.org/10.1051/e3sconf/202455601001openalex-snapshot

Virtual Screening of candidate Bio-actives from selected medicinal plants against rilpivirine resistance in HIV

inferred← citeshttps://doi.org/10.1063/1.5064052openalex-snapshot

Discovery of Indonesian natural products as potential inhibitor of Ebola virus VP40 through molecular docking simulation

inferred← citeshttps://doi.org/10.1080/07391102.2020.1859411openalex-snapshot

In-silico screening of bioactive phytopeptides for novel anti-ageing therapeutics

inferred← citeshttps://doi.org/10.1080/07391102.2021.1877822openalex-snapshot

Marine phycocompound screening reveals a potential source of novel senotherapeutics

inferred← citeshttps://doi.org/10.1080/07391102.2021.1902392openalex-snapshot

Phylogenic analysis of coronavirus genome and molecular studies on potential anti-COVID-19 agents from selected FDA-approved drugs

inferred← citeshttps://doi.org/10.1080/07391102.2021.1965027openalex-snapshot

Computational study for identifying promising therapeutic agents of hydroxychloroquine analogues against SARS‐CoV‐2

inferred← citeshttps://doi.org/10.1080/07391102.2021.1969281openalex-snapshot

Myxobacterial depsipeptide chondramides interrupt SARS-CoV-2 entry by targeting its broad, cell tropic spike protein

inferred← citeshttps://doi.org/10.1080/07391102.2021.1971561openalex-snapshot

Evaluation of flavonoids from banana pseudostem and flower (quercetin and catechin) as potent inhibitors of α-glucosidase: An in silico perspective

inferred← citeshttps://doi.org/10.1080/07391102.2021.1978322openalex-snapshot

In silicoidentification of novel benzophenone–coumarin derivatives as SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) inhibitors

inferred← citeshttps://doi.org/10.1080/07391102.2022.2046166openalex-snapshot

An integrated computational approach to screening of alkaloids inhibitors of TBX3 in breast cancer cell lines

inferred← citeshttps://doi.org/10.1080/07391102.2022.2140203openalex-snapshot

In silico approaches and in vitro assays identify a coumarin derivative as antiviral potential against SARS-CoV-2

inferred← citeshttps://doi.org/10.1080/07391102.2023.2192823openalex-snapshot

Model organism life extending therapeutics modulate diverse nodes in the drug-gene-microbe tripartite human longevity interactome

inferred← citeshttps://doi.org/10.1080/07391102.2023.2234045openalex-snapshot

In silico identification of D449-0032 compound as a putative SARS-CoV-2 M pro inhibitor

inferred← citeshttps://doi.org/10.1080/07391102.2023.2252496openalex-snapshot

In-silico design, pharmacophore-based screening, and molecular docking studies reveal that benzimidazole-1,2,3-triazole hybrids as novel EGFR inhibitors targeting lung cancer

inferred← citeshttps://doi.org/10.1080/07391102.2023.2296606openalex-snapshot

Network pharmacology, molecular docking and molecular dynamics simulation of chalcone scaffold-based compounds targeting breast cancer receptors

inferred← citeshttps://doi.org/10.1080/08927022.2022.2120625openalex-snapshot

Computational discovery of sulfonamide derivatives as potential inhibitors of the cruzain enzyme from T. cruzi by molecular docking, molecular dynamics and MM/GBSA approaches

inferred← citeshttps://doi.org/10.1080/10406638.2024.2438876openalex-snapshot

Green Synthesis of Spiroindole Derivatives: Biological Evaluation and in Silico Studies

inferred← citeshttps://doi.org/10.1080/1062936x.2024.2306336openalex-snapshot

Docking and other computing tools in drug design against SARS-CoV-2

inferred← citeshttps://doi.org/10.1080/14756366.2016.1180594openalex-snapshot

Synthesis and biological evaluation of fluoropyrazolesulfonylurea and thiourea derivatives as possible antidiabetic agents

inferred← citeshttps://doi.org/10.1080/17568919.2026.2628561openalex-snapshot

Novel derivatives of tetrahydrocarbazole as NADPH oxidase 2 and 4 inhibitors: in silico , synthesis, and in vitro evaluation

inferred← citeshttps://doi.org/10.1080/17568919.2026.2669608openalex-snapshot

Targeting traumatic brain injury via novel tetrahydrocarbazole derivatives: in silico design, synthesis, and in vitro evaluation of dual NADPH oxidase 2 and 4 inhibitors

inferred← citeshttps://doi.org/10.1080/21655979.2022.2027181openalex-snapshot

Apigenin analogues as SARS-CoV-2 main protease inhibitors: In-silico screening approach

inferred← citeshttps://doi.org/10.1088/1755-1315/475/1/012078openalex-snapshot

Absorption, distribution, metabolism, excretion, and toxicity evaluation of Papua red fruit flavonoids through a computational study

inferred← citeshttps://doi.org/10.1089/mdr.2020.0392openalex-snapshot

In Vitro and In Silico Evaluations of Anti- Mycobacterium tuberculosis Activity of Benzohydrazones Compounds

inferred← citeshttps://doi.org/10.1101/2024.10.10.617319openalex-snapshot

Identification of Hub Genes and CDK1-Targeting Therapeutics in Hepatocellular Carcinoma: Bioinformatics and Simulation Study

inferred← citeshttps://doi.org/10.1101/2024.10.10.617621openalex-snapshot

Identifying potential dopamine receptor D2 antagonist from Rauwolfia serpentina – An in-silico virtual screening approach

inferred← citeshttps://doi.org/10.1109/tst.2015.7297742openalex-snapshot

Designing cyclopentapeptide inhibitor of neuraminidase H5N1 virus through molecular and pharmacology simulations

inferred← citeshttps://doi.org/10.1128/aac.01559-23openalex-snapshot

Promising aryl selenoate derivatives as antileishmanial agents and their effects on gene expression

inferred← citeshttps://doi.org/10.1128/aac.02529-15openalex-snapshot

Novel Heteroaryl Selenocyanates and Diselenides as Potent Antileishmanial Agents

inferred← citeshttps://doi.org/10.1134/s1070363217080321openalex-snapshot

Synthesis, antibacterial and antitubercular activity of novel Schiff bases of 2-(1-benzofuran-2-yl)quinoline-4-carboxylic acid derivatives

inferred← citeshttps://doi.org/10.1134/s1070428021010139openalex-snapshot

Synthesis, Optimization, ADME Analysis, and Antioxidant Activity of 2-(Arylethynyl)-3-ethynylthiophenes

inferred← citeshttps://doi.org/10.1139/cjc-2020-0332openalex-snapshot

N , N ′-dialkyl-2-thiobarbituric acid based sulfonamides as potential SARS-CoV-2 main protease inhibitors

inferred← citeshttps://doi.org/10.1142/s273741652350014xopenalex-snapshot

SARS-CoV-2 Main Protease Inhibitors: Structure-Based Enhancement to Anti-Viral Pre-Clinical GC376 Encourages Further Development

inferred← citeshttps://doi.org/10.11606/t.76.2016.tde-02022016-163931openalex-snapshot

Planejamento de moduladores de polimerização de microtúbulos com propriedades anticâncer, análise estrutural de macromoléculas e geração de uma base virtual de produtos naturais

inferred← citeshttps://doi.org/10.1177/1087057113517139openalex-snapshot

An Overview of the Challenges in Designing, Integrating, and Delivering BARD: A Public Chemical-Biology Resource and Query Portal for Multiple Organizations, Locations, and Disciplines

inferred← citeshttps://doi.org/10.1177/1177392817701726openalex-snapshot

Modification ofS-Adenosyl- l -Homocysteine as Inhibitor of Nonstructural Protein 5 Methyltransferase Dengue Virus Through Molecular Docking and Molecular Dynamics Simulation

inferred← citeshttps://doi.org/10.1186/s12859-018-2387-8openalex-snapshot

Flexible docking-based molecular dynamics simulation of natural product compounds and Ebola virus Nucleocapsid (EBOV NP): a computational approach to discover new drug for combating Ebola

inferred← citeshttps://doi.org/10.1186/s13065-026-01825-xopenalex-snapshot

Ethyl 4-oxo-2-(phenylamino)-4,5-dihydrothiophene-3-carboxylate: crystal structure, computational analysis, and drug likeness studies

inferred← citeshttps://doi.org/10.1186/s43094-020-00138-7openalex-snapshot

Characterization and toxicity evaluation of degradation products of febantel

inferred← citeshttps://doi.org/10.1186/s43094-021-00347-8openalex-snapshot

Characterization and In-silico toxicity prediction of degradation products of felbamate

inferred← citeshttps://doi.org/10.1186/s43094-025-00850-2openalex-snapshot

Breaking barriers: targeted delivery of resveratrol in lung cancer using folate-integrated and pH-responsive hybrid nanocarriers

inferred← citeshttps://doi.org/10.13005/bpj/3444openalex-snapshot

Antipyretic Potential of Tamarixetin from Ipomoea marginata (Desr.) Verdcourt and its Validation by Computational Studies

inferred← citeshttps://doi.org/10.1371/journal.pntd.0003656openalex-snapshot

Anthelmintic Activity In Vivo of Epiisopiloturine against Juvenile and Adult Worms of Schistosoma mansoni

inferred← citeshttps://doi.org/10.1371/journal.pone.0265022openalex-snapshot

Discovery of novel benzophenone integrated derivatives as anti-Alzheimer’s agents targeting presenilin-1 and presenilin-2 inhibition: A computational approach

inferred← citeshttps://doi.org/10.1371/journal.pone.0271401openalex-snapshot

Abetting host immune response by inhibiting rhipicephalus sanguineus Evasin-1: An in silico approach

inferred← citeshttps://doi.org/10.1371/journal.pone.0288335openalex-snapshot

Repurposing the Medicines for Malaria Venture’s COVID Box to discover potent inhibitors of Toxoplasma gondii, and in vivo efficacy evaluation of almitrine bismesylate (MMV1804175) in chronically infected mice

inferred← citeshttps://doi.org/10.1371/journal.pone.0328051openalex-snapshot

Understanding the action of bamocaftor as a potential drug candidate against Cystic Fibrosis Transmembrane Regulator protein: A computational approach

inferred← citeshttps://doi.org/10.1371/journal.pone.0341965openalex-snapshot

Discovery of a novel Keap1 inhibitor for neurodegeneration through virtual screening and molecular dynamics simulations

inferred← citeshttps://doi.org/10.14233/ajchem.2019.21680openalex-snapshot

Synthesis, Spectral Characterization, Docking Analysis, DNA Binding/Cleavage, Antimicrobial and Cytotoxic Activity of New Dimeric Antipyrine-Schiff Base Metal Complexes

inferred← citeshttps://doi.org/10.1517/17425255.2015.980814openalex-snapshot

Applying machine learning techniques for ADME-Tox prediction: a review

inferred← citeshttps://doi.org/10.1590/1678-4499.20250225openalex-snapshot

Protein hydrolysates for agricultural formulations: LC-MS/MS identification of dipeptides and field evaluation in soybean

inferred← citeshttps://doi.org/10.17776/csj.1636562openalex-snapshot

In Silico Analysis of H-Lys-Asp-OH Dipeptide: DFT Optimization, Frontier Orbitals, Electrostatic Potential, EGFR/HER2 Docking and ADMET Profiling

inferred← citeshttps://doi.org/10.17877/de290r-15599openalex-snapshot

Synthesis, preclinical evaluation and antidepressant activity of 5-substituted phenyl-3-(thiophen-2-yl)-4, 5-dihydro-1H-pyrazole-1-carbothioamides

inferred← citeshttps://doi.org/10.18311/jnr/2022/30194openalex-snapshot

Computational Investigation of Plant-based Bioactive Compounds as Inhibitors against Tuberculosis

inferred← citeshttps://doi.org/10.20944/preprints202407.1665.v1openalex-snapshot

Modified POM Analysis of Substituted 8-Hydroxyquinolines as Perspective Antibacterial Agents In Silico and Their In Vitro Antibacterial Activity Screening

inferred← citeshttps://doi.org/10.2147/dddt.s43964openalex-snapshot

Novel phytochemical–antibiotic conjugates as multitarget inhibitors of Pseudomononas aeruginosa GyrB/ParE and DHFR

inferred← citeshttps://doi.org/10.2147/dddt.s77020openalex-snapshot

Modeling, molecular dynamics, and docking assessment of transcription factor rho: a potential drug target in Brucella melitensis 16M

inferred← citeshttps://doi.org/10.21577/0103-5053.20220113openalex-snapshot

Virtual Screening Based on Ligand and Structure with in vitro Assessment of Neolignans against Trypanosoma cruzi

inferred← citeshttps://doi.org/10.21660/2017.37.2780openalex-snapshot

VIRTUAL SCREENING OF COMMERCIAL CYCLIC PEPTIDES AS β -OG POCKET BINDER INHIBITOR IN DENGUE VIRUS SEROTYPE 2

inferred← citeshttps://doi.org/10.2174/0115734099379023250616054957openalex-snapshot

Investigation of Novel Etoricoxib Analogues as Potential COX-II Inhibitors through a Bioisosteric Strategy, ADMET Evaluations, Docking Studies, and Molecular Dynamics Simulations

inferred← citeshttps://doi.org/10.2174/0126667975266805231107110146openalex-snapshot

New SARS-CoV-2 Mpro Inhibitor by Ascorbic Acid: Design, Molecular Docking, Lipinski’s Rule and ADMET Analysis

inferred← citeshttps://doi.org/10.2174/1381612826666200217115211openalex-snapshot

Docking Related Survey on Heterocyclic Compounds Based on Glucosamine-6- Phosphate Synthase Inhibitors and their Antimicrobial Potential

inferred← citeshttps://doi.org/10.2174/1389200215666140908102530openalex-snapshot

In silico Prediction of Drug Metabolism by P450

inferred← citeshttps://doi.org/10.2174/1389450121666200902171838openalex-snapshot

In Silico Study Examining New Phenylpropanoids Targets with Antidepressant Activity

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