Discovery of Novel Molecular Scaffolds to Overcome Pseudomonas aeruginosa Aminoglycoside Resistance: Insights for a Consensus Scoring Rational Design Approach

Enhancing Drug Repurposing with Consensus Docking: Discovery of Novel Discoidin Domain Receptor 1 Inhibitors

LEVERAGING INTERPRETABLE MACHINE LEARNING FOR DROUGHT MONITORING IN THE CANARY ISLANDS: A DATA-DRIVEN STUDY preprint

LEVERAGING INTERPRETABLE MACHINE LEARNING FOR DROUGHT MONITORING IN THE CANARY ISLANDS: A DATA-DRIVEN STUDY preprint

WISCA: A Consensus-Based Approach to Harmonizing Interpretability in Tabular Datasets

A MULTI-DIMENSIONAL MACHINE LEARNING APPROACH FOR CARDIOVASCULAR DISEASE PREDICTION IN THE UK BIOBANK STUDY preprint

A Promising Anti-dengue Virus Carboxylated-Sesquiterpene Lactone from Stevia entreriensis (Asteraceae)

Biocompatible Water-Soluble Hydroxypropyl-β-Cyclodextrin/Cannabidiol Powder Formulated via Spray Drying

Combining Sulfonylureas with Anticancer Drugs: Evidence of Synergistic Efficacy with Doxorubicin In Vitro and In Vivo

Comparative assessment of different anti-CD147/Basigin 2 antibodies as a potential therapeutic anticancer target by molecular modeling and dynamic simulation

Discovery and Functional Validation of EP3 Receptor Ligands with Therapeutic Potential in Cardiovascular Disease

Discovery and Functional Validation of EP3 Receptor Ligands with Therapeutic Potential in Cardiovascular Disease preprint

Enhancing MD simulations: ASGARD’s automated analysis for GROMACS

OBE-DB: A Computational Tool and Web Server for the Prediction of Antiobesity Drugs preprint

Synergizing Virtual Screening and Zebrafish Models to Identify Resveratrol-Derived Antiaging Polyphenols

Targeting Drug Resistance in Cancer: Dimethoxycurcumin as a Functional Antioxidant Targeting ABCC3

Targeting Drug Resistance in Cancer: Dimethoxycurcumin as a Functional Antioxidant Targeting ABCC3 preprint

The role of descriptors extracted from ligand-target interaction to improve conventional QSAR model performance in the realm of angiogenesis receptor modulation to fight cancer

TOLEDO: enhancing Maestro GUI for non-expert users to perform massive MD simulations

ALMERIA: Boosting Pairwise Molecular Contrasts with Scalable Methods

An Interpretable Machine Learning Approach to Predict Sensory Processing Sensitivity Trait in Nursing Students

Assessment of the Interaction of Acetylcholinesterase Binding with Bioactive Compounds from Coffee and Coffee Fractions Digested In Vitro in the Gastrointestinal Tract

Characterization of Oxygenated Propenylbenzene Derivatives Binding to MAO-A Using Isothermal Titration Calorimetry and Molecular Modeling

Effect of Silibinin on Human Pancreatic Lipase Inhibition and Gut Microbiota in Healthy Volunteers: A Randomized Controlled Trial

Effect of Silibinin on Human Pancreatic Lipase Inhibition and Gut Microbiota in Healthy Volunteers: A Randomized Controlled Trial preprint

ESSENCE-Dock: A Consensus-Based Approach to Enhance Virtual Screening Enrichment in Drug Discovery

Global and Local Interpretable Machine Learning Allow Early Prediction of Unscheduled Hospital Readmission

Research into how carvacrol and metformin affect several human proteins in a hyperglycemic condition: A comparative study in silico and in vitro

SIBILA: Automated Machine-Learning-Based Development of Interpretable Machine-Learning Models on High-Performance Computing Platforms

A Phytoprostane from Gracilaria longissima Increases Platelet Activation, Platelet Adhesion to Leukocytes and Endothelial Cell Migration by Potential Binding to EP3 Prostaglandin Receptor

Analysis of AlphaFold and molecular dynamics structure predictions of mutations in serpins preprint

Effect of Inhibiting Butyrylcholinesterase Activity Using Fractionated Coffee Extracts Digested In Vitro in Gastrointestinal Tract: Docking Simulation and Calorimetric and Studies

Effects of In Vitro Digestion of Polyphenols from Coffee on Binding Parameters to Human Topoisomerase II α

Exploring the Antioxidant Properties of Caffeoylquinic and Feruloylquinic Acids: A Computational Study on Hydroperoxyl Radical Scavenging and Xanthine Oxidase Inhibition

Fishing the Targets of Bioactive Compounds from Psidium guajava L. Leaves in the Context of Diabetes

Virtual screening and zebrafish models in tandem, for drug discovery and development

ANTIAGE-DB: A Database and Server for the Prediction of Anti-Aging Compounds Targeting Elastase, Hyaluronidase, and Tyrosinase

Antimalarial phytochemicals as potential inhibitors of SARS-CoV-2 guanine N7-methyltransferase (nsp 14): an integrated computational approach

Application advances of deep learning methods for de novo drug design and molecular dynamics simulation

Carvacrol and HP-β-Cyclodextrin Complexes: Extensive Characterization and Potential Cytotoxic Effect in Human Colorectal Carcinoma Cells

Computation Screening of Multi-Target Antidiabetic Properties of Phytochemicals in Common Edible Mediterranean Plants

Computational Study of Asian Propolis Compounds as Potential Anti-Type 2 Diabetes Mellitus Agents by Using Inverse Virtual Screening with the DIA-DB Web Server, Tanimoto Similarity Analysis, and Molecular Dynamic Simulation

Curcumin-Based Inhibitors of Thrombosis and Cancer Metastasis Promoting Factor CLEC 2 from Traditional Medicinal Species Curcuma longa

Evaluation of Activity of Sesquiterpene Lactones and Chicory Extracts as Acetylcholinesterase Inhibitors Assayed in Calorimetric and Docking Simulation Studies

Evaluation of Natural Peptides to Prevent and Reduce the Novel SARS-CoV-2 Infection

Fishing the Targets of Bioactive Compounds From <em>Psidium guajava</em> L. Leaves in the Context of Diabetes preprint

Hydroxybenzoic Acids as Acetylcholinesterase Inhibitors: Calorimetric and Docking Simulation Studies

Identification of Kukoamine A, Zeaxanthin, and Clexane as New Furin Inhibitors

MultiPharm-DT: A Multi-Objective Decision Tool for Ligand-Based Virtual Screening Problems

Phenothiazine as novel human superoxide dismutase modulators: discovery, optimization, and biological evaluation

Reply to Zarguan et al. Comment on “Budryn et al. Hydroxybenzoic Acids as Acetylcholinesterase Inhibitors: Calorimetric and Docking Simulation Studies. Nutrients 2022, 14, 2476”

Secondary Metabolites from Caulerpa Cylindracea (Sonder) Could Be Alternative Natural Antiviral Compounds for COVID-19: A Further in Silico Proof preprint

Senescence-Independent Anti-Inflammatory Activity of the Senolytic Drugs Dasatinib, Navitoclax, and Venetoclax in Zebrafish Models of Chronic Inflammation

Virtual Screening and Zebrafish Models in Tandem, for Drug Discovery and Development preprint

Combined Structure and Ligand-Based Design of Selective Acetylcholinesterase Inhibitors

Inhibition of immunosuppressive indoleamine 2,3-dioxygenase by targeting the heme and apo-form

Quo vadis artificial intelligence and personalized medicine?

The FDA-Approved Antiviral Raltegravir Inhibits Fascin1-Dependent Invasion of Colorectal Tumor Cells In Vitro and In Vivo

Towards the Interpretability of Machine Learning Predictions for Medical Applications Targeting Personalised Therapies: A Cancer Case Survey

Comprehensive Characterization of Linalool-HP-β-Cyclodextrin Inclusion Complexes

Computational aided acetaminophen – phthalic acid molecularly imprinted polymer design for analytical determination of known and new developed recreational drugs

Correction to: Evaluation of affinity of bioactive isolates from various coffee extracts through binding with PPAR‐γ with the use of isothermal titration calorimetry and docking simulation to prevent antidiabetic effects

Current Status of Carbohydrates Information in the Protein Data Bank

DIA-DB: A Database and Web Server for the Prediction of Diabetes Drugs

Evaluation of affinity of bioactive isolates from various coffee extracts through binding with PPAR-γ with the use of isothermal titration calorimetry and docking simulation to prevent antidiabetic effects

Evaluation of Isoflavones as Bone Resorption Inhibitors upon Interactions with Receptor Activator of Nuclear Factor-κB Ligand (RANKL)

Is high performance computing a requirement for novel drug discovery and how will this impact academic efforts?

Maximizing resource usage in multifold molecular dynamics with rCUDA

Metal-Free Synthesis of HMF from Glucose Using the Supercritical CO2–Subcritical H2O–Isopropanol System

Moderate Weight Loss Modifies Leptin and Ghrelin Synthesis Rhythms but Not the Subjective Sensations of Appetite in Obesity Patients

Norditerpenoids with Selective Anti-Cholinesterase Activity from the Roots of Perovskia atriplicifolia Benth.

QN-Docking: An innovative molecular docking methodology based on Q-Networks

Secondary Metabolites from Caulerpa Cylindracea (Sonder) Could Be Alternative Natural Antiviral Compounds for COVID-19: A Further in Silico Proof preprint

Secondary Metabolites from Caulerpa Cylindracea (Sonder) Could Be Alternative Natural Antiviral Compounds for COVID-19: A Further in Silico Proof preprint

Sedative, Muscle Relaxant-Like Effects, and Molecular Docking Study of Compounds Isolated from Salvia leriifolia

Selective Binding of Cyclodextrins with Leflunomide and Its Pharmacologically Active Metabolite Teriflunomide

Advances in distributed computing with modern drug discovery

BRUSELAS: HPC Generic and Customizable Software Architecture for 3D Ligand-Based Virtual Screening of Large Molecular Databases

Evaluation of the Anti-Diabetic Activity of Some Common Herbs and Spices: Providing New Insights with Inverse Virtual Screening

Exploring African Medicinal Plants for Potential Anti-Diabetic Compounds with the DIA-DB Inverse Virtual Screening Web Server

In Silico Analysis of Bioactive Peptides in Invasive Sea Grass Halophila stipulacea

Indole fragments for the design of lead molecules against pancreatitis.

Minimal Structural Changes Determine Full and Partial Nicotinic Receptor Agonist Activity for Nicotine Analogues

Multifunctional Peptides from Spanish Dry-Cured Pork Ham: Endothelial Responses and Molecular Modeling Studies

Optimizing Electrostatic Similarity for Virtual Screening: A New Methodology other

Optimizing Electrostatic Similarity for Virtual Screening: A New Methodology preprint

Size and Flexibility Define the Inhibition of the H3N2 Influenza Endonuclease Enzyme by Calix[n]arenes

Thorough characterization and stability of HP-beta-cyclodextrin thymol inclusion complexes prepared by microwave technology: A required approach to a successful application in food industry

Virtual Screening Meets Deep Learning.

A QM/QTAIM detailed look at the Watson–Crick↔wobble tautomeric transformations of the 2-aminopurine·pyrimidine mispairs

A review of ligand-based virtual screening web tools and screening algorithms in large molecular databases in the age of big data

Antibodies as Carrier Molecules: Encapsulating Anti-Inflammatory Drugs inside Herceptine

Antithrombin conformational modulation by D-myo-inositol 3,4,5,6-tetrakisphosphate (TMI), a novel scaffold for the development of antithrombotic agents

Binding of Red Clover Isoflavones to Actin as A Potential Mechanism of Anti-Metastatic Activity Restricting the Migration of Cancer Cells

Computational studies on horseshoe shape pocket of human orexin receptor type 2 and boat conformation of suvorexant by molecular dynamics simulations

Deep neural network in QSAR studies using deep belief network

Design, synthesis, in vitro, in vivo and in silico pharmacological characterization of antidiabetic N-Boc-L-tyrosine-based compounds

Effect of natural and modified cyclodextrins on the excited state proton transfer of 7-hydroxy-4-methylcoumarin

ENMX: An elastic network model to predict the FOREX market evolution

Evaluation of butyrylcholinesterase inhibitory activity by chlorogenic acids and coffee extracts assed in ITC and docking simulation models

Evaluation of estrogenic activity of red clover (Trifolium pratense L.) sprouts cultivated under different conditions by content of isoflavones, calorimetric study and molecular modelling

Evaluation of estrogenic activity of red clover (Trifolium pratense L.) sprouts cultivated under different conditions by content of isoflavones, calorimetric study and molecular modelling (vol 245, pg 324, 2018)

In-silico Studies of Isolated Phytoalkaloid Against Lipoxygenase: Study Based on Possible Correlation

Investigation of 3D Contour Map and Intermolecular Interaction of Dopamine with beta-Cyclodextrin and 2-Hydroxypropyl-beta-cyclodextrin

METADOCK: A parallel metaheuristic schema for virtual screening methods

Neural network and deep-learning algorithms used in QSAR studies: merits and drawbacks

Studies of the benzopyran class of selective COX-2 inhibitors using 3D-QSAR and molecular docking

Subtractive Genomics, Molecular Docking and Molecular Dynamics Simulation Revealed LpxC as a Potential Drug Target Against Multi-Drug Resistant Klebsiella pneumoniae.

A Comprehensive Docking and MM/GBSA Rescoring Study of Ligand Recognition upon Binding Antithrombin

A QM/QTAIM research under the magnifying glass of the DPT tautomerisation of the wobble mispairs involving 2-aminopurine

Acetylcholinesterase inhibitory assessment of isolated constituents from Salsola grandis Freitag, Vural & Adiguzel and molecular modeling studies on N-acetyltryptophan

Automatic Selection of Molecular Descriptors using Random Forest: Application to Drug Discovery

Automatic selection of molecular descriptors using random forest: Application to drug discovery

Calculation of the octanol-water partition coefficient of armchair polyhex BN nanotubes

Chitosan as stabilizing agent for negatively charged nanoparticles

Easy Understanding for Mining Discriminant Itemset with Emerging Patterns

Effect of dry heating and ionic gum on the physicochemical and release properties of starch from Dioscorea

Fuzzy clustering as rational partition method for QSAR

Hepatoprotective activity of chrysin is mediated through TNF-alpha in chemically-induced acute liver damage: An in vivo study and molecular modeling

In vitro modulatory effects of functionalized pyrimidines and piperidine derivatives on Aryl hydrocarbon receptor (AhR) and glucocorticoid receptor (GR) activities

Lycopene Prevents Mitochondrial Dysfunction during D-Galactosamine/Lipopolysaccharide-Induced Fulminant Hepatic Failure in Albino Rats

MINING SIMILAR PATTERN WITH ATTRIBUTE ORIENTED INDUCTION HIGH LEVEL EMERGING PATTERN (AOI-HEP) DATA MINING TECHNIQUE

Preparation of nanocrystalline forsterite by combustion of different fuels and their comparative in-vitro bioactivity, dissolution behaviour and antibacterial studies

Quality Measurement of Android Messaging Application Based on User Experience in Microblog

Sedative and muscle relaxant activities of diterpenoids from Phlomidoschema parviflorum

Sedative-hypnotic-like effect and molecular docking of di-naphthodiospyrol from Diospyros lotus in an animal model

Selective in vitro and in silico butyrylcholinesterase inhibitory activity of diterpenes and rosmarinic acid isolated from Perovskia atriplicifolia Benth. and Salvia glutinosa L.

STEREOSELECTIVE ENCAPSULATION FOR A TRIARYLMETHYLIUM o,o-DIMER BY NATURAL gamma-CYCLODEXTRIN: ORIGIN OF CHIRAL RECOGNITION FOR THE AXIALLY CHIRAL DICATIONIC GUEST

Structure-based discovery of clinically approved drugs as Zika virus NS2B-NS3 protease inhibitors that potently inhibit Zika virus infection in vitro and in vivo

Survey of Emerging Patterns

Systematic investigation and molecular modelling of complexation between several groups of flavonoids and HP-beta-cyclodextrins

The role of different sampling methods in improving biological activity prediction using deep belief network

Whether 2-aminopurine induces incorporation errors at the DNA replication? A quantum-mechanical answer on the actual biological issue

Application of Computational Drug Discovery Techniques for Designing New Drugs against Zika Virus

Characterization, In Vivo Evaluation and Molecular Modeling of Different Propofol-Cyclodextrin Complexes to Assess Their Drug Delivery Potential at The Blood-Brain Barrier Level

Characterization, in Vivo Evaluation, and Molecular Modeling of Different Propofol-Cyclodextrin Complexes To Assess Their Drug Delivery Potential at the Blood-Brain Barrier Level

Developing science gateways for drug discovery in a grid environment

Enhanced Zn²⁺ ion-sensing behavior of a benzothiazole derivative on encapsulation by β-cyclodextrin

Exploiting the cyclodextrins ability for antioxidants encapsulation: A computational approach to carnosol and carnosic acid embedding

High Performance Computing in Drug Discovery

HYDROWEB, an online tool for the calculation of hydrodynamic properties of macromolecules book

Identification of an Allosteric Binding Site on Human Lysosomal Alpha-Galactosidase Opens the Way to New Pharmacological Chaperones for Fabry Disease

Interactions of free and encapsulated hydroxycinnamic acids from green coffee with egg ovalbumin, whey and soy protein hydrolysates

Molecular recognition of aromatic carboxylic acids by hydroxypropyl-γ-cyclodextrin: Experimental and theoretical evidence

New arylated benzo[h]quinolines induce anti-cancer activity by oxidative stress-mediated DNA damage

Parallel ant colony optimization for the HP protein folding problem book

Parallel implementation of fuzzy minimals clustering algorithm

Plant plasma membrane aquaporins in natural vesicles as potential stabilizers and carriers of glucosinolates

Predicción de solubilidad de fármacos usando máquinas de soporte vectorial sobre unidades de procesamiento gráfico

Soft Computing Techiniques for the Protein Folding Problem on High Performance Computing Architectures

Soft Computing Techniques for the Protein Folding Problem on High Performance Computing Architectures

Structural grounds for the 2-aminopurine mutagenicity: a novel insight into the old problem of the replication errors

Structure guided design and binding analysis of EGFR inhibiting analogues of erlotinib and AEE788 using ensemble docking, molecular dynamics and MM-GBSA

Use of cyclodextrins to recover catechin and epicatechin from red grape pomace

Virtual screening: A challenge for deep learning book

Whether the amino–imino tautomerism of 2-aminopurine is involved into its mutagenicity? Results of a thorough QM investigation

A GPU solution of the HP Protein Folding Problem based on UEGO

Acceleration of MPI Mechanisms for Sustainable HPC Applications

Comparative studies on the inhibitory activities of selected benzoic acid derivatives against secretory phospholipase A&lt;inf&gt;2&lt;/inf&gt;, a key enzyme involved in the inflammatory pathway

Cuminaldehyde as the Major Component of Cuminum cyminum, a Natural Aldehyde with Inhibitory Effect on Alpha-Synuclein Fibrillation and Cytotoxicity

DIA-DB: A web-accessible database for the prediction of diabetes drugs book

Drug solubility prediction with support vector machines on graphic processor units

Effect of inclusion of hydroxycinnamic and chlorogenic acids from green coffee bean in β-cyclodextrin on their interactions with whey, egg white and soy protein isolates

Enhancing the parallelization of non-bonded interactions kernel for virtual screening on GPUs book

Hantzsch-Type Dihydropyridines and Biginelli-Type Tetrahydropyrimidines: a Review on the Chemotherapeutic Activities

Improving activity prediction of adenosine A<inf>2B</inf> receptor antagonists by nonlinear models book

Iontophoresis – Captisol-enabled(TM) lipophilic drug complex delivered transdermally by iontophoresis other

L-Type Ca²⁺ Channels and SK Channels in Mouse Embryonic Stem Cells and Their Contribution to Cell Proliferation

Latest QSAR study of adenosine A<inf>2B</inf> receptor affinity of xanthines and deazaxanthines

Meet Our Editorial Board Member

Molecular docking and biological evaluation of functionalized benzo[h]quinolines as colon cancer agents book

Molecular dynamics simulations of ligand recognition upon binding antithrombin: A MM/GBSA approach book

Multiple MEG and Multiple TMS: Two New Electromagnetic Measurement and Induction Techniques

Support vector machine prediction of drug solubility on GPUs book

Virtual screening refined with parallel neural approaches improves drug discovering | Descubrimiento de fármacos basado en cribado virtual refinado con enfoques neuronales paralelos

A performance/cost evaluation for a GPU-based drug discovery application on volunteer computing

A performance/cost model for a CUDA drug discovery application on physical and public cloud infrastructures

An efficient approach for solving the HP protein folding problem based on UEGO

Application of parallel blind docking with BINDSURF for the study of platinum derived compounds as anticancer drugs

El proceso de enseñanza-aprendizaje en la formación interuniversitaria: una experiencia a nivel de máster universitario

Evaluación de plataformas de alto rendimiento para el descubrimiento de fármacos

High-performance computing and big data in omics-based medicine

Improvement of Virtual Screening Predictions using Computational Intelligence Methods

Improvement of virtual screening predictions using computational intelligence methods

Improving drug discovery using hybrid softcomputing methods

Labelling Herceptin with a novel oxaliplatin derivative: a computational approach towards the selective drug delivery

Latest advances in distributed, parallel, and graphic processing unit accelerated approaches to computational biology

Ligand induced change of β2 adrenergic receptor from active to inactive conformation and its implication for the closed/open state of the water channel: Insight from molecular dynamics simulation, free energy calculation and Markov state model analysis

Managing, Analysing, and Integrating Big Data in Medical Bioinformatics: Open Problems and Future Perspectives

Molecular Dynamics Simulations of the Antithrombin upon Ligand Recognition: A MM/GBSA Approach report

The inhibitory effects of bioactive compounds of Tomato juice binding to hepatic HMGCR: In vivostudy and molecular modelling

The Need for an Integrated Computational/Experimental Approach in the Discovery and Design of New Drugs

Toward energy efficiency in heterogeneous processors: Findings on virtual screening methods

A GPU based Conformational Entropy Calculation Method book

Accelerated conformational entropy calculations using graphic processing units

Generalized Baum-Welch algorithm based on the similarity between sequences

Impact of implicit solvation models on database enrichment in GPU based blind Virtual Screening book

Latest Advances in High-Performance Computing and Big Data in Omics-based Medicine

Method and system for determining the solvent accessible surface area and its derivatives of a molecule other

Physicochemical and thermodynamic characterization of the encapsulation of methyl jasmonate by natural and modified cyclodextrins using reversed-phase high-pressure liquid chromatography

Stabilization of N-glycosylation in Asn135 of antithrombin by an aromatic sequon

Virtual Screening for the Discovery of New Anticoagulants

Accelerating grid kernels for virtual screening on graphics processing units book

High-Throughput parallel blind Virtual Screening using BINDSURF

In silico discovery of a compound with nanomolar affinity to antithrombin causing partial activation and increased heparin affinity

Recent Advances and Future Trend on the Emerging Role of GPUs as Platforms for Virtual Screening-Based Drug Discovery

Effect of the extracellular RNA in the anticoagulant function of antithrombin

Effective parallelization of non-bonded interactions kernel for virtual screening on GPUs book

Optimization methods for virtual screening on novel computational architectures

High throughput in-silico screening against flexible protein receptors

Kerr constant of multi-subunit particles and semiflexible, wormlike chains

SIMUFLEX: Algorithms and Tools for Simulation of the Conformation and Dynamics of Flexible Molecules and Nanoparticles in Dilute Solution

Computational methods for dynamic electro-optic properties of macromolecules and nanoparticles in solution

Organization of human interferon gamma-heparin complexes from solution properties and hydrodynamics

MULTIHYDRO and MONTEHYDRO: Conformational search and Monte Carlo calculation of solution properties of rigid or flexible bead models

Transient electric birefringence of wormlike macromolecules in electric fields of arbitrary strength: A computer simulation study

Birefringence, deformation, and scattering of wormlike macromolecules under an external agent. Steady-state properties in an electric field

Calculation of the solution properties of flexible macromolecules: Methods and applications

Influence of field strength and flexibility on the transient electric birefringence of segmentally flexible macromolecules