AI-ASSISTANT, AI-ANALYST AND AI-RESEARCHER: THREE LEVELS OF DIGITAL TECHNOLOGIES IN CHEMISTRY

TRANSCRIPTOMIC PROFILING OF T CELLS IN 4T1 TNBC TUMORS

TRANSCRIPTOMICS-BASED DRUG REPURPOSING OF SP600125 TO TARGET PRONEURAL-MESENCHYMAL TRANSITION IN GLIOBLASTOMA

DO-NO-HARM MOLECULAR GENERATION 12-MODEL BENCHMARK AND KRAS G12D CASE STUDY

ON OUR UNDERSTANDING OF AGING, PERSONALIZED MEDICINE AND GERIATRIC CARE

FRAGMENT-BASED NMR SCREENING FOR INHIBITORS OF BACTERIAL ENZYMES

HARNESSING BIOINFORMATICS FOR HPV THERAPEUTICS ENHANCED DRUG REPURPOSING, PROTEIN HOMOLOGY, AND COMPREHENSIVE DATA MINING FOR TARGETED TREATMENT DEVELOPMENT

SEARCH FOR MONKEYPOX VIRUS 2-O-METHYLTRANSFERASE INHIBITORS BY MOLECULAR MODELING

CHRONOBIOTICSDB AS THE FORERUNNER DATABASE OF AI-POWERED PERSONILISED CHRONOPHARMACOLOGY

COMBINING COMPUTATIONAL METHODS AND EPR SPECTROSCOPY FOR PROTEIN–LIGAND BINDING SITE ANALYSIS

NEXT-GENERATION COMPUTATIONAL MODELS OF THE BLOOD-BRAIN BARRIER

DEVELOPMENT OF A VIRTUAL SCREENING PIPELINE FOR THE DISCOVERY OF NOVEL SARS-COV-2 MPRO INHIBITORS

ROLE OF INTERACTION FINGERPRINTS IN MACHINE LEARNING MODELS FOR SARS-COV-2 MPRO INHIBITORS

IN SILICO SCREENING OF PROBIOTIC-DERIVED METABOLITES AS LUXS QUORUM SENSING INHIBITORS IN OTITIS MEDIA PATHOGENS

AN INTEGRATED COMPUTATIONAL STRATEGY FOR PROFILING TERPENOID FOR DUAL-TARGET LEADS AGAINST KLEBSIELLA PNEUMONIAE PENICILLIN-BINDING PROTEIN 3 AND BETA-LACTAMASE

CONSENSUS METHODOLOGY FOR DIRECTED SEARCH OF COMPOUNDS WITH ANTIMICROBIAL ACTIVITY AGAINST S. AUREUS

A CHEMINFORMATICS APPROACHES FOR THE IDENTIFICATION OF INHIBITORS AGAINST MACROLIDE 2'-PHOSPHOTRANSFERASE TYPE I

MACHINE LEARNING METHODOLOGIES AND THE FUTURE OF DRUG DISCOVERY

COMBINING MACHINE LEARNING AND STRUCTURE-BASED APPROACHES FOR THE EFFICIENT IDENTIFICATION OF NOVEL BIOACTIVE SCAFFOLDS

A NOVEL DRUG DESIGN APPROACH: QUANTITATIVE STRUCTURE-INTERACTION ACTIVITY RELATIONSHIP (QSIAR) IN ANTI-TUBERCULAR AGENTS

MULTI-AGENT DRUG DISCOVERY ORCHESTRA

TOXAI ASSISTANT - AN IN SILICO ALTERNATIVE TO RATS TESTING FOR ACUTE TOXICITY

REVOLUTIONIZING DRUG SAFETY ASSESSMENT VIA QSAR AND Q-RASAR BASED TOXICITY PREDICTION TO PROTECT HUMAN HEALTH

ADVERSE REACTIONS OF WORLD-WIDE APPROVED DRUGS

CONSENSUS QSAR APPROACHES FOR PREDICTING PLACENTAL BARRIER PERMEABILITY IN REPRODUCTIVE TOXICOLOGY

FULLY-CONNECTED CONVOLUTIONAL NEURAL NETWORKS BASED ON MULTIPLE DOCKING A NEW MACHINE LEARNING METHOD FOR SEARCHING BIOLOGICAL ACTIVE COMPOUNDS

DEEP LEARNING CONVOLUTIONAL CORRELATION NEURAL NETWORK BASED ON MULTIPLE DOCKING FOR IDENTIFYING PHARMACOLOGICALLY ACTIVE COMPOUNDS

STRUCTURE AND FUNCTIONING OF TRPV CHANNELS: INSIGHTS FROM MOLECULAR MODELING

MOLECULAR DYNAMICS AND PHARMACOPHORE MODELING OF THE INACTIVE MINERALOCORTICOID RECEPTOR FOR ANTAGONIST DISCOVERY

IN SILICO–GUIDED IDENTIFICATION AND BIOLOGICAL EVALUATION OF TRITERPENOID-TYPE P-GLYCOPROTEIN INHIBITORS

COMPUTATIONAL MODELING OF BIOACCUMULATION POTENTIAL OF PER- & POLY-FLUOROALKYL SUBSTANCES: MACHINE LEARNING BASED QUANTITATIVE READ-ACROSS STRUCTURE-PROPERTY RELATIONSHIP APPROACH

MAGNESIUM BINDING TO TRPV6 ION CHANNEL: INSIGHTS FROM MOLECULAR MODELING

COMPUTATIONAL WORKFLOW FOR PREDICTING DRUG METABOLISM BY GUT MICROBIOTA

TIP: WEB APPLICATION FOR PREDICTING DRUG–TRANSPORTER INTERACTIONS

DENR+POL: THEORETICALLY CONSISTENT POLARIZABLE EMPIRICAL CHARGES FOR DRUG-LIKE AND BIOLOGICAL MOLECULES

X-RAY CRYSTALLOGRAPHIC ANALYSIS OF 17-PYRIDIN-2-YL ESTRANE DERIVATIVES: LEAD-LIKE COMPOUNDS AGAINST BREAST AND CERVICAL CANCER

IMPLEMENTATION OF HIGH-THROUGHPUT SCREENING DATA FOR DRUG SYNERGY PREDICTION IN ONCOLOGY

COMPARATIVE EVALUATION OF LSTM AND GRAPH NEURAL NETWORKS FOR ADVERSE DRUG REACTION PREDICTION

FROM IN SILICO DESIGN TO EXPERIMENTAL IMPLEMENTATION: DEVELOPMENT OF A NOVEL GLUCOKINASE ACTIVATOR

DEVELOPMENT OF A PROBABILITY FACTOR BASED ON BLIND AND TARGET-SITE DOCKING ANALYSIS FOR IMPROVED IC₅₀ PREDICTION OF CANDIDATE COMPETITIVE ENZYME INHIBITORS

COMPARATIVE EFFICIENCY OF STRUCTURE ACTIVITY RELATIONSHIP AND PROTEOCHEMOMETRIC MODELLING

A LARGE-SCALE DATASET OF QUANTUM CHEMICAL PROPERTIES OF DRUG-LIKE MOLECULES FOR Δ-LEARNING MODELS

THE POLAR PATCH IN THE HYDROPHOBIC GATE OF THE TRPV1 CHANNEL AND ITS FUNCTIONAL ROLE

AMIACTIVE (AIA): A LARGE-SCALE QSAR BASED TARGET FISHING AND POLYPHARMACOLOGY PREDICTIVE WEB TOOL

CHEMECAL PROFILE EVALUATION AND ACTIVITY OF TAMARINDUS INDICA L. SEEDS ON HELICOBACTER PYLORI AND UREASE

DESIGN AND SYNTHESIS OF PEPTIDE INHIBITORS TARGETING HER2 AS A THERAPEUTIC STRATEGY IN BREAST CANCER

ULTRA-LARGE LIBRARIES AND CHEMICAL SPACES OF VIRTUAL SCREENING SAMPLES WITH PROPOSED SYNTHETIC ROUTES

COMPUTER-AIDED ANTIMICROBIAL DISCOVERY: STRUCTURE–ANTIMICROBIAL ACTIVITY RELATIONSHIPS OF RECOMBINANT HOST DEFENSE PEPTIDES AGAINST DRUG-RESISTANT BACTERIA

AN IMPROVED Q-RASAR MODELING FRAMEWORK FOR ENVIRONMENTAL TOXICITY ENDPOINTS

PROTEIN ENGINEERING METHODS FOR CHALLENGING MEMBRANE-BOUND DRUG TARGETS

THE NATURE OF ENTROPY-ENTHALPY COMPENSATION, EXOTIC ARRHENIUS PARAMETER AND KINETIC ISOTOPE EFFECT IN THE DENATURATION KINETICS OF PROTEINS

COMPUTER MODELING OF SUPRAMOLECULAR CHEMICAL SYSTEMS PROPERTIES AND REACTIVITY AND ITS POTENTIAL IMPACT IN COMPUTER-AIDED DRUG DISCOVERY

HOW FLAVONOID PARAMETERIZATION DETERMINES DRUG-INDECED MEMBRANE BIOPHYSICAL OUTCOMES

A LONG, HARD ROAD TO PHYSICALLY CORRECT CALCULATION OF PROTEIN–PROTEIN BINDING FREE ENERGIES

STATE-OF-THE-ART COVALENT VIRTUAL SCREENING WITH ALPHAFOLD3

TOOL FOR DIVERSITY VISUALIZATION ON THE LEVEL OF MOLECULAR SCAFFOLDS, TDV, CHEMICAL DATA AT GLANCE

STUDYING THE ALLOSTERIC COMMUNICATION IN BIOMOLECULES USING INFORMATION THEORY

IN SILICO REVERSE FRAGMENT BASED DRUG DISCOVERY APPROACH (R-FBDD) CORE IDEAS, CURRENT STATUS AND FUTURE DIRECTIONS

A NOVEL STRATEGY TO OVERCOME PARPI RESISTANCE TARGETING UBE2N WITH NON-COVALENT INHIBITORS

STEROIDAL PREGNANES AS NOVEL 11-HSD1 INHIBITORS INSIGHTS FROM MACHINE LEARNINGBASED QSAR AND MOLECULAR MODELING

IRACEMA, A DATABASE MANAGEMENT SYSTEM FOR BIOACTIVE COMPOUNDS ISOLATED AND CHARACTERIZED BY BRAZILIAN RESEARCHERS

A COMPUTATIONAL PIPELINE FOR ACCELERATING THE DESIGN OF GLYCOMIMETICS

IN SILICO SMALL MOLECULE DRUG DISCOVERY FROM THE PHARMA COMPANY POINT OF VIEW

ON THE USE OF MACHINE LEARNING MODELS FOR NEW APPROACH METHODOLOGIES