Medicinal and biomolecular chemistry

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<b>Insights into the binding site and structural requirements of lysophosphatidic acid receptor 2 (LPAR2) antagonists as antifibrotic agents: an in silico study</b>

<b>Insights into the binding site and structural requirements of lysophosphatidic acid receptor 2 (LPAR2) antagonists as antifibrotic agents: an in silico study</b>

figure posted on 2025-12-09

JOURNAL CONTRIBUTION

SynPROTAC Project.

journal contribution posted on 2025-11-12

The Kafinga Metaphysical Peace Theory and Spiritual-Structural Transformation (MPT-SST): Toward a Unified Science of Peace - Part 2

The Kafinga Metaphysical Peace Theory and Spiritual-Structural Transformation (MPT-SST): Toward a Unified Science of Peace - Part 2

journal contribution posted on 2025-11-09

Biomolecules for NEET and JEE students in One Page

Biomolecules for NEET and JEE students in One Page

figure posted on 2025-11-01

Prime Weights and Spectra

Prime Weights and Spectra

preprint posted on 2025-10-26

Dose–Response Evaluation of Novel RORγt Inhibitors by Low-Throughput TR-FRET and Phenotypic Assays

Dose–Response Evaluation of Novel RORγt Inhibitors by Low-Throughput TR-FRET and Phenotypic Assays

conference contribution posted on 2025-10-22

<b>A comprehensive dataset on cytotoxicity of ionic liquids</b>

dataset posted on 2025-10-16

<i>Poster: </i>Computational and Experimental Antibody Affinity Quantification of SARS-CoV-2 SD2 Major Disulfide Loop

<i>Poster: </i>Computational and Experimental Antibody Affinity Quantification of SARS-CoV-2 SD2 Major Disulfide Loop

poster posted on 2025-10-05

Datasets for the reproduction of Ensemble-Driven Molecular Dynamics (EDMD) structure refinement

dataset posted on 2025-09-26

Márton Gadanecz

TARGETING PROTEIN TYROSINE PHOSPHATASES WITH SMALL MOLECULES FOR ANTI-CANCER THERAPY

TARGETING PROTEIN TYROSINE PHOSPHATASES WITH SMALL MOLECULES FOR ANTI-CANCER THERAPY

thesis posted on 2025-09-26 in Purdue University Graduate School

Molecular dynamics simulation of the antifungal N-((5-cyclopropylisoxazol-3-yl)methyl)-3-(2,3-dihydrobenzofuran-5-yl)-N-methylbenzamide binding to Cryptococcus neoformans acetyl CoA synthetase CnAcs1

dataset posted on 2025-08-12

NAMD3: Extended Capabilities for HPC Applications to Support Biomedical Research of Large Macromolecular Systems

NAMD3: Extended Capabilities for HPC Applications to Support Biomedical Research of Large Macromolecular Systems

poster posted on 2025-07-26

GGIFragGPT (Additional Files)

dataset posted on 2025-07-11

<b>Quantum Mechanics for Ligand Design, Binding Affinities, Toxicity Risk and Process Chemistry: Successes and Obstacles</b>

<b>Quantum Mechanics for Ligand Design, Binding Affinities, Toxicity Risk and Process Chemistry: Successes and Obstacles</b>

presentation posted on 2025-06-27

Andreas Goeller

processed_level5_beta_trt_cp.tsv

dataset posted on 2025-06-26

Hydrogen-Bond Donor-Acceptor Asymmetries in Drug Design (SancaMedChem 02-Jun-2025)

Hydrogen-Bond Donor-Acceptor Asymmetries in Drug Design (SancaMedChem 02-Jun-2025)

presentation posted on 2025-06-23

Hasil Uji SwissADME Senyawa dalam Biji Kopi Arabika dengan Perbandingan Oseltamivir

dataset posted on 2025-06-22

Marshell Dimas Aditya

representative_frames_of_each_cluster

dataset posted on 2025-06-12

rmsd_matrix_for_clustering

dataset posted on 2025-06-12

interactions

dataset posted on 2025-06-12

average_structures

dataset posted on 2025-06-12

Exploring Therapeutic Avenues: Applications and Mechanisms of Carbonic Anhydrase Inhibitors

Exploring Therapeutic Avenues: Applications and Mechanisms of Carbonic Anhydrase Inhibitors

dataset posted on 2025-05-31

Available Data for manuscript: "Multi-stage Molecular Simulation Design of Novel Tryptophan-Modified Neonicotinoids Targeting nAChR with Enhanced π-π Interactions and Binding Affinity".

Available Data for manuscript: "Multi-stage Molecular Simulation Design of Novel Tryptophan-Modified Neonicotinoids Targeting nAChR with Enhanced π-π Interactions and Binding Affinity".

dataset posted on 2025-05-14

Abraham Vidal-Limon

Data used in the "Generative Molecular Design with Steerable and Granular Synthesizability Control" pre-print

dataset posted on 2025-05-12

EJPLab_Computational_Projects

software posted on 2025-02-19

Data and Code for “Monitoring in Real Time and Far-Red Imaging of H₂O₂ Dynamics with Subcellular Resolution”

dataset posted on 2025-02-04

Cross-Species Hybrid Proteins: Advancing Tumor Suppression and DNA Repair with p53-SOG1 Fusion

Cross-Species Hybrid Proteins: Advancing Tumor Suppression and DNA Repair with p53-SOG1 Fusion

journal contribution posted on 2025-01-31

Code and Source Data for "Decoding Phase Separation of Prion-Like Domains through Data-Driven Scaling Laws"

dataset posted on 2025-01-13

Computer Aided Drug Designing for Drug Development & ADMET Prediction

Computer Aided Drug Designing for Drug Development & ADMET Prediction

journal contribution posted on 2025-01-09

Determination of KCl concentration using Machine Learning

Determination of KCl concentration using Machine Learning

presentation posted on 2025-01-09

A generalizable framework to augment machine learning with molecular dynamics trajectories

A generalizable framework to augment machine learning with molecular dynamics trajectories

poster posted on 2024-12-04

ONLINE RESOURCE

<b>Ligand-based Virtual Screening Workflow for</b><b> </b><b>Antimalarial Repositioning</b><b> </b><b>from Know</b><b>n</b><b> </b><b>Drugs and Chemical Libraries</b>

online resource posted on 2024-11-14

Molecular modelling supporting data for macrocycle-based PROTACs targeting cyclophilin A

dataset posted on 2024-11-04

Data of MD simulation_test

dataset posted on 2024-10-24

An improved dataset of force fields, electronic and physicochemical descriptors of metabolic substrates

dataset posted on 2024-07-04

Development of novel antibiotics agains R67 DHFR

dataset posted on 2024-06-29

Table and Figure (1).docx

Table and Figure (1).docx

figure posted on 2024-05-07

data-test.xlsx

dataset posted on 2024-04-12

Datasets for the reproduction of the experiments presented in the LoCoHD article

dataset posted on 2024-04-09

Searching for inhibitors of SARS-Cov2 papain-like-protease

dataset posted on 2024-03-21