External Publications

Antimicrobial Peptide-Peptoid Macrocycles from the Polymyxin B2 Chemical Space

In silico identification of novel ligands targeting stress-related human FKBP5 protein in mental disorders

Design of Novel Acat Inhibitors as Potent Anti-Hyperlipidemic Agents Using Chemometric Approaches

Pharmacophore Modeling in Drug Design

WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking

Two- and Three-Dimensional Molecular Representations in Ligand-Based Approaches

Amesformer: a graph transformer neural network for mutagenicity prediction

Discovery of BAY-405: An Azaindole-Based MAP4K1 Inhibitor for the Enhancement of T-Cell Immunity against Cancer

In-vitro biological activity and in-silico studies of some volatile phytochemicals from the ethanol extract of Eugenia uniflora

In-silico screening of missense nsSNPs in Delta-opioid receptor protein and their restoring tendency on MCRT interaction; focusing on dynamic nature

Interpretable deep-learning pKa prediction for small molecule drugs via atomic sensitivity analysis

Applications of intelligent technology in the evaluation of mutagenicity

Accurate and Efficient Conformer Sampling of Cyclic Drug-Like Molecules with Inverse Kinematics

Integrating mathematical approaches (IMAS): Novel methodology for predicting dermal absorption rates of chemicals under finite dose conditions

Safety assessment of Paeonia lactiflora root extract for a cosmetic ingredient employing the threshold of toxicological concern (TTC) approach

In Silico Prediction of Oral Acute Rodent Toxicity Using Consensus Machine Learning

Integration of the Natural Language Processing of Structural Information Simplified Molecular-Input Line-Entry System Can Improve the In Vitro Prediction of Human Skin Sensitizers

Identification of potential inhibitor against Leishmania donovani mitochondrial DNA primase through in-silico and in vitro drug repurposing approaches

AttentiveSkin: To Predict Skin Corrosion/Irritation Potentials of Chemicals via Explainable Machine Learning Methods

Aromatase inhibition using Juniperus procera phytochemical constituents: molecular docking study

Understanding the Influence of API Conformations on Amorphous Dispersion Formation Potential Predictions using the R3m Molecular Descriptor

Computational Toxicology for Drug Safety and a Sustainable Environment

Design of Cannabinoid-Based Drugs for the Treatment of Parkinson’s Disease

Predicting the duration of action of β2-adrenergic receptor agonists: ligand and structure-based approaches

Predictive modeling of physicochemical properties and ionicity of ionic liquids for virtual screening of novel electrolytes

Integrating Reaction Schemes, Reagent Databases, and Virtual Libraries into Fragment-Based Design by Reinforcement Learning

Prediction of skin sensitization using machine learning

Assessing the fast prediction of peptide conformers and the impact of non-natural modifications

Molecular Gas Phase Conformational Ensembles

A Novel Therapeutic Formulation for the Improved Treatment of Indian Red Scorpion (Mesobuthus tamulus) Venom-Induced Toxicity-Tested in Caenorhabditis elegans and Rodent Models

Identifying Dual Acting Small Molecule Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer

Designing Deep Eutectic Solvents for Efficient CO2 Capture: A Data-driven Screening Approach

Skin sensitisation prediction using read-across, an illustrative next generation risk assessment (NGRA) case study for vanillin

Safety assessment of Cnidium officinale rhizome extract in cosmetics using the Threshold of Toxicological Concern (TTC) approach

DOCK 6: Incorporating hierarchical traversal through precomputed ligand conformations to enable large-scale docking

Convolutional neural network-based quantitative structure–activity relationship and fingerprint analysis against inhibitors of anthrax lethal factor

Computational molecular explanation of Soybean AHAS resistance from P197S mutation

Application of an “inhalation by design” approach to the identification and in-vitro evaluation of novel purine based PI3Kδ inhibitors

Prediction and Structure–Activity Relationship Analysis on Ready Biodegradability of Chemical Using Machine Learning Method

Multi-model in silico characterization of 3-benzamidobenzoic acid derivatives as partial agonist of Farnesoid X receptor in the management of NAFLD

Microalgae for biofuel: Isothermal pyrolysis of a fresh and a marine microalga with mass and energy assessment

Molecular-evaluated and explainable drug repurposing for COVID-19 using ensemble knowledge graph embedding

Benchmarking applicability of medium-resolution cryo-EM protein structures for structure-based drug design

Incorporating integrated testing strategy (ITSv1) defined approach into read-across (RAx) in predicting skin sensitization potency: ITSv1-based RAx

Synthesis, Molecular Dynamics Simulation, and In-vitro Antitumor Activity of Quinazoline-2,4,6-triamine Derivatives as Novel EGFR Tyrosine Kinase Inhibitors

Machine-learning based prediction models for assessing skin irritation and corrosion potential of liquid chemicals using physicochemical properties by XGBoost

Machine Learning for Fast, Quantum Mechanics-Based Approximation of Drug Lipophilicity

Molecular Similarity for Drug Discovery, Target Prediction and Chemical Space Visualization

Introducing ligand GA, a genetic algorithm molecular tool for automated protein inhibitor design

Evaluating GPCR modeling and docking strategies in the era of deep learning-based protein structure prediction

CSAlign and CSAlign-Dock: Structure alignment of ligands considering full flexibility and application to protein-ligand docking

Computational molecular explanation of Soybean AHAS resistance from P197S mutation

Modelling and molecular dynamics simulation of novel anticancer ligand for restructuring mutant P53 into wild type

Investigating and Comparing the Applicability of the R3m Molecular Descriptor and Solubility Parameter Estimation Approaches in Predicting Dispersion Formation Potential of APIs in a Random Co-Polymer Polyvinylpyrrolidone Vinyl Acetate and its Homopolymer

Modulating the affinity and signaling bias of cannabinoid receptor 1 antagonists

Molecular Modeling Study of Methylxanthines and Tannins as-Secretase Inhibitors

One class classification for the detection of β2 adrenergic receptor agonists using single-ligand dynamic interaction data

ZINC-22 – A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery

Predictive modeling of antibacterial activity of ionic liquids by machine learning methods

Development of a deep learning-based quantitative structure–activity relationship model to identify potential inhibitors against the 3C-like protease of SARS-CoV-2

Docking covalent targets for drug discovery: stimulating the computer-aided drug design community of possible pitfalls and erroneous practices

Benchmark of 3D conformer generation and molecular property calculation for medium-sized molecules

Machine learning models for phase transition and decomposition temperature of ionic liquids

Two-Track Virtual Screening Approach to Identify the Dual Inhibitors of Wild Type and C481S Mutant of Bruton’s Tyrosine Kinase

Critical Assessment of State-of-the-Art Ligand-Based Virtual Screening Methods

Computational molecular modeling of Paxlovid binding

Machine learning hybrid approach for the prediction of surface tension profiles of hydrocarbon surfactants in aqueous solution

Can machine learning methods accurately predict the molar absorption coefficient of different classes of dyes?

In Vitro, In Vivo and In Silico Characterization of a Novel Kappa-Opioid Receptor Antagonist

Virtual and biochemical screening to identify the inhibitors of binding between SARS-CoV-2 spike protein and human angiotensin-converting enzyme 2

SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction

A hybrid resampling algorithms SMOTE and ENN based deep learning models for identification of Marburg virus inhibitors

Computational Study Reveals PARP1 and P2Y1 Receptors as Prospective Targets of Withaferin-A for Cardiovascular Diseases

Virtual high-throughput screening: potential inhibitors for the mycobacterial α-subunit of tryptophan synthase

Benchmarking machine learning methods for modeling physical properties of ionic liquids

Mechanistic Characterization of the Pharmacological Profile of HS-731, a Peripherally Acting Opioid Analgesic, at the µ-, δ-, κ-Opioid and Nociceptin Receptors

A potential implication of UDP-glucuronosyltransferase 2B10 in the detoxification of drugs used in pediatric hematopoietic stem cell transplantation setting: an in silico investigation

3D QSAR and Pharmacophore Studies on Inhibitors of insuline like Growth Factor 1 receptor (IGF-1R) and Insulin receptor (IR) as Potential Anti-Cancer Agents

Ligand GA: a genetic algorithm for automated protein inhibitor design

Interpreting the Physicochemical Meaning of a Molecular Descriptor Which Is Predictive of Amorphous Solid Dispersion Formation in Polyvinylpyrrolidone Vinyl Acetate

Validation of a Field-Based Ligand Screener Using a Novel Benchmarking Data Set for Assessing 3D-Based Virtual Screening Methods

DockStream: a docking wrapper to enhance de novo molecular design

The QSAR Paradigm to Explore and Predict Aquatic Toxicity

Multi-Target In Silico Prediction of Inhibitors for Mitogen-Activated Protein Kinase-Interacting Kinases

Highly Accurate Filters to Flag Frequent Hitters in AlphaScreen Assays by Suggesting their Mechanism

The role of machine learning method in the synthesis and biological ınvestigation of heterocyclic compounds

Exploring the interaction mechanism between potential inhibitor and multi-target Mur enzymes of mycobacterium tuberculosis using molecular docking, molecular dynamics simulation, principal component analysis, free energy landscape, dynamic cross-correlation matrices, vector movements, and binding free energy calculation

A practical guide to large-scale docking

ADMET Predictability at Boehringer Ingelheim: State-of-the-Art, and Do Bigger Datasets or Algorithms Make a Difference?

In silico prediction of the full United Nations Globally Harmonized System eye irritation categories of liquid chemicals by IATA-like bottom-up approach of random forest method

Computationally designed p-coumaric acid analogs: searching for neuroprotective antioxidants

QSAR analysis of the acute toxicity of avermectins towards Tetrahymena pyriformis

Toward regulatory acceptance and improving the prediction confidence of in silico approaches: a case study of genotoxicity

Computational screening of phytochemicals to discover potent inhibitors against chinkungunya virus

New framework for a non-animal approach adequately assures the safety of cosmetic ingredients – A case study on caffeine

Comparative spasmolytic effect between Cinnamomum tamala and Cinnamomum verum leaf essential oils and eugenol through in vitro and in silico approaches

AKT Inhibitors: The Road Ahead to Computational Modeling-Guided Discovery

Structure-Based Virtual Screening and De Novo Design of PIM1 Inhibitors with Anticancer Activity from Natural Products

Deep learning model for virtual screening of novel 3C-like protease enzyme inhibitors against SARS coronavirus diseases

Current State-of-the-art In-house and Cloud-Based Applications of Virtual Polymorph Screening of Pharmaceutical Compounds: A Challenging Case of AZD1305

Force Field Optimization Guided by Small Molecule Crystal Lattice Data Enables Consistent Sub-Angstrom Protein–Ligand Docking

Structure-Activity Relationship Modeling and Experimental Validation of the Imidazolium and Pyridinium Based Ionic Liquids as Potential Antibacterials of MDR Acinetobacter baumannii and Staphylococcus aureus

BCL::Conf: Improved Open-Source Knowledge-Based Conformation Sampling Using the Crystallography Open Database

In silico Approaches for the detection of organophosphate pesticides by OPH-Enzyme based biosensors

Antifungal Drug Repurposing

Heuristic Global Optimization in Chemical Compound Space

Maximum common property: a new approach for molecular similarity

Beyond Chemical 1D knowledge using Transformers

Covalent inhibitor reactivity prediction by the electrophilicity index—in and out of scope

Polymorph of trans-dichlorotetrakis(pyridine-N)ruthenium(II) influenced by a dihydrazone: crystal structure, spectral, Hirshfeld surfaces, antimicrobial, toxicity and in silico docking studies

Dual DNA binding mode of a turn-on red fluorescent probe thiazole coumarin

Predicting the mutagenic potential of chemicals in tobacco products using in silico toxicology tools

Virtual Screening and Free Energy Estimation for Identifying Mycobacterium Tuberculosis Flavoenzyme DprE1 Inhibitors

ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules

Read-across can increase confidence in the Next Generation Risk Assessment for skin sensitisation: A case study with resorcinol

Computational identification of potential dipeptidyl peptidase (DPP)-IV inhibitors: Structure based virtual screening, molecular dynamics simulation and knowledge based SAR studies

Application of Bioinformatics for Crop Stress Response and Mitigation

An assessment of mutagenicity of chemical substances by (quantitative) structure–activity relationship

Lipid aldehyde hydrophobicity affects apo-SOD1 modification and aggregation

Comparative structural and functional analysis of STL and SLL, chitin-binding lectins from Solanum spp.

New pharmacological findings linked to biphenyl DHPMs, kinesin Eg5 ligands: anticancer and antioxidant effects

Nature to Nurture – Identifying Phytochemicals from Indian Medicinal Plants as Prophylactic Medicine by Rational Screening to Be Potent Against Multiple Drug Targets of SARS-CoV-2

Molecular Docking Reveals the Binding Modes of Anticancer Alkylphospholipids and Lysophosphatidylcholine within the Catalytic Domain of Cytidine Triphosphate: Phosphocholine Cytidyltransferase

Scaffold Repurposing of in-House Chemical Library toward the Identification of New Casein Kinase 1 δ Inhibitors

Investigating DNA adduct formation by flavor chemicals and tobacco byproducts in electronic nicotine delivery system (ENDS) using in silico approaches

PyRod Enables Rational Homology Model-based Virtual Screening Against MCHR1

Biomarkers and in vitro strategies for nephrotoxicity and renal disease assessment

Computationally Designed Sesamol Derivatives Proposed as Potent Antioxidants

BIreactive: A Machine-Learning Model to Estimate Covalent Warhead Reactivity

(Q)SAR tools for the prediction of mutagenic properties: Are they ready for application in pesticide regulation?

Automated De Novo Design in Medicinal Chemistry: Which Types of Chemistry Does a Generative Neural Network Learn?

In silico modelling, identification of crucial molecular fingerprints, and prediction of new possible substrates of human organic cationic transporters 1 and 2

In silico Strategies to Support Fragment-to-Lead Optimization in Drug Discovery

On the Relevance of Feature Selection Algorithms While Developing Non-linear QSARs

Different ways to transport ammonia in human and Mycobacterium tuberculosis NAD+ synthetases

Hup-Type Hydrogenases of Purple Bacteria: Homology Modeling and Computational Assessment of Biotechnological Potential

A prospective compound screening contest identified broader inhibitors for Sirtuin 1

A Highly Active Triterpene Derivative Capable of Biofilm Damage to Control Cryptococcus spp.

Structure prediction of biological assemblies using GALAXY in CAPRI rounds 38-45

ACID: a free tool for drug repurposing using consensus inverse docking strategy

Development of QSAAR and QAAR models for predicting fish early-life stage toxicity with a focus on industrial chemicals

Pyridyl-Ala Modified Cyclic Hexapeptides: In-Vitro and In-Vivo Profiling for Oral Bioavailability

Structure Based Virtual Screening, Molecular Dynamics Simulation and MM-PBSA Toward Identifying the Inhibitors for Two-Component Regulatory System Protein NarL of Mycobacterium Tuberculosis

GalaxyDock3: Protein–ligand docking that considers the full ligand conformational flexibility

A fast ab initio predictor tool for covalent reactivity estimation of acrylamides

Application of Computational Methods for the Safety Assessment of Food Ingredients

Synthesis, computational and biological study of pyrazole derivatives

3D-QSAR, Docking, ADME/Tox studies on Flavone analogs reveal anticancer activity through Tankyrase inhibition

Mapping the Azolog Space Enables the Optical Control of New Biological Targets

How to Prepare a Compound Collection Prior to Virtual Screening

A Quantum-Inspired Method for Three-Dimensional Ligand-Based Virtual Screening

Computer-based techniques for lead identification and optimization I: Basics

Identification of enzyme(s) capable of degrading endosulfan and endosulfan sulfate using in silico techniques

SAR study on inhibitors of GIIA secreted phospholipase A2 using machine learning methods

Drug target prediction using chem- and bioinformatics

MetScore: Site of Metabolism Prediction Beyond CYP P450 Enzymes

Comparative analysis of machine learning based QSAR models and molecular docking studies to screen potential anti-tubercular inhibitors against InhA of mycobacterium tuberculosis

In silico identification of inhibitors against Plasmodium falciparum histone deacetylase 1 (PfHDAC-1)

Novel inhibitors of As(III) S-adenosylmethionine methyltransferase (AS3MT) identified by virtual screening

(Q)SAR Methods for Predicting Genotoxicity and Carcinogenicity: Scientific Rationale and Regulatory Frameworks