Medicinal and biomolecular chemistry

Matbench Discovery - Model Predictions for Phonons

dataset posted on 2025-04-07

Matbench Discovery - Model Predictions for Geometry Optimization

dataset posted on 2025-04-07

Matbench Discovery - Model Predictions for Discovery

dataset posted on 2025-04-07

JOURNAL CONTRIBUTION

Domain-specific Word2vec-based trained models - Chem300, Phys300, MatSci200, MatSci300, and Mixed300

journal contribution posted on 2025-04-07

Matbench Discovery - Data Files

dataset posted on 2025-03-26

Mixing small molecules and macromolecules in the world of informatics

presentation posted on 2025-03-26

Alex Clark

LigUnity project data

dataset posted on 2025-03-25

Feng Bin

SynthesisNet assets

dataset posted on 2025-03-25

Michael Sun

The toxicity data of compounds

dataset posted on 2025-03-21

Jiang Lu

Matbench Discovery - Model Predictions for Geometry Optimization

dataset posted on 2025-03-18

Matbench Discovery - Model Predictions for Diatomics

dataset posted on 2025-03-17

SynthesisNet surrogate checkpoints

dataset posted on 2025-03-08

Michael Sun

SOFTWARE

EJPLab_Computational_Projects

software posted on 2025-02-19

Xinning Li

FlowER - Mechanistic datasets and model checkpoint

dataset posted on 2025-02-16

Automatically Generated Chemical KG

dataset posted on 2025-02-11

Connor Oryan

PharmacoMatch: Efficient 3D Pharmacophore Screening via Neural Subgraph Matching - Preprocessed Data

dataset posted on 2025-02-10

Results of the numerical experiments in "Bayesian Illumination: Inference and Quality-Diversity Accelerate Generative Molecular Models".

dataset posted on 2025-02-05

Jonas Verhellen

Reaction SMILES CRD 1.37M dataset

dataset posted on 2025-01-17

Rik van der Lingen

<b>Definitive Proof of the Riemann Hypothesis and the</b><b>Distribution of Prime Numbers</b>

Definitive Proof of the Riemann Hypothesis and theDistribution of Prime Numbers

preprint posted on 2025-01-08

Héctor Manuel Quezada Quiñonez

Dekois test dataset

dataset posted on 2025-01-06

Feng Bin

<b>Resolution of the Riemann Hypothesis and </b><b> the Hilbert-Pólya Conjecture</b>

Resolution of the Riemann Hypothesis and the Hilbert-Pólya Conjecture

preprint posted on 2024-12-29

Metabolite BridgeDb ID Mapping Database (20241215)

dataset posted on 2024-12-15

Egon Willighagen

Hessian QM9 Dataset

dataset posted on 2024-12-12

Enhancing QSAR Predictive Power and Explainability: Meta-Modeling and SHAP Feature Importance Analysis for Drug Discovery (Python Scripts)

software posted on 2024-12-12

Ardo Sanjaya

ONLINE RESOURCE

Rethinking the 'Best Method' Paradigm: The Effectiveness of Hybrid and Multidisciplinary Approaches in Chemoinformatics

online resource posted on 2024-11-22

ONLINE RESOURCE

Ligand-based Virtual Screening Workflow for Antimalarial Repositioning from Known Drugs and Chemical Libraries

online resource posted on 2024-11-14

The Graviton as a Fundamental Structure of the Universe

dataset posted on 2024-10-25

Stylianos Touloumidis

Hydrogen-Bond Donor-Acceptor Asymmetries in Drug Design (Exscientia 24-Oct-2024)

presentation posted on 2024-10-24

Peter W Kenny

DB for chromophore

dataset posted on 2024-10-21

Jmol Script for Programmatic Conversion of Crystal Structures into 3D Printable Files Using Jmol

dataset posted on 2024-10-18

Schematic representation of the descriptive dependences of the interpretable prognosis of susceptibility to active pharmaceutical forms for oral use and their corresponding active anti-cancer molecules (obtained after passage through the cell membrane), based on amides/carboxylic acids - hydrolysis derivatives of natural nitrile glycosides, of transcriptome cell lines inherent in tumors

figure posted on 2024-10-13

<b>Aerodigestive tract - Tractus aerodigestivus</b> | Interpretable prognosis for susceptibility to active anti-cancer molecular forms, based on amides/carboxylic acids - hydrolysis derivatives of natural nitrile glycosides, of transcriptome cell lines inherent in tumors

Aerodigestive tract - Tractus aerodigestivus | Interpretable prognosis for susceptibility to active anti-cancer molecular forms, based on amides/carboxylic acids - hydrolysis derivatives of natural nitrile glycosides, of transcriptome cell lines inherent in tumors

figure posted on 2024-10-13

<b>Autonomic ganglion - Ganglion autonomicum </b>| Interpretable prognosis for susceptibility to active anti-cancer molecular forms, based on amides/carboxylic acids - hydrolysis derivatives of natural nitrile glycosides, of transcriptome cell lines inherent in tumors

Autonomic ganglion - Ganglion autonomicum | Interpretable prognosis for susceptibility to active anti-cancer molecular forms, based on amides/carboxylic acids - hydrolysis derivatives of natural nitrile glycosides, of transcriptome cell lines inherent in tumors

figure posted on 2024-10-13

<b>Biliary tract - Ductus biliaris</b> | Interpretable prognosis for susceptibility to active anti-cancer molecular forms, based on amides/carboxylic acids - hydrolysis derivatives of natural nitrile glycosides, of transcriptome cell lines inherent in tumors

Biliary tract - Ductus biliaris | Interpretable prognosis for susceptibility to active anti-cancer molecular forms, based on amides/carboxylic acids - hydrolysis derivatives of natural nitrile glycosides, of transcriptome cell lines inherent in tumors

figure posted on 2024-10-13

<b>Bone - Anatomia ossis</b> | Interpretable prognosis for susceptibility to active anti-cancer molecular forms, based on amides/carboxylic acids - hydrolysis derivatives of natural nitrile glycosides, of transcriptome cell lines inherent in tumors

Bone - Anatomia ossis | Interpretable prognosis for susceptibility to active anti-cancer molecular forms, based on amides/carboxylic acids - hydrolysis derivatives of natural nitrile glycosides, of transcriptome cell lines inherent in tumors

figure posted on 2024-10-13

<b>Breast - Mamma </b>| Interpretable prognosis for susceptibility to active anti-cancer molecular forms, based on amides/carboxylic acids - hydrolysis derivatives of natural nitrile glycosides, of transcriptome cell lines inherent in tumors

Breast - Mamma | Interpretable prognosis for susceptibility to active anti-cancer molecular forms, based on amides/carboxylic acids - hydrolysis derivatives of natural nitrile glycosides, of transcriptome cell lines inherent in tumors

figure posted on 2024-10-12

<b>Central nervous system - Systema nervosum centrale</b> | Interpretable prognosis for susceptibility to active anti-cancer molecular forms, based on amides/carboxylic acids - hydrolysis derivatives of natural nitrile glycosides, of transcriptome cell lines inherent in tumors

Central nervous system - Systema nervosum centrale | Interpretable prognosis for susceptibility to active anti-cancer molecular forms, based on amides/carboxylic acids - hydrolysis derivatives of natural nitrile glycosides, of transcriptome cell lines inherent in tumors

figure posted on 2024-10-12