Medicinal and biomolecular chemistry

Matbench Discovery - Model Predictions for Phonons

dataset posted on 2025-12-01

Matbench Discovery - Model Predictions for Discovery

dataset posted on 2025-12-01

Matbench Discovery - Data Files

dataset posted on 2025-12-01

The Computer-assisted Chemical Synthesis (CaCS) Database

dataset posted on 2025-11-24

Haris Hasic

Rocha_et_al_Supplementary_Information_FilePhytochemical Profiling and Multifunctional Bioactivities of Lippia alba Ethanolic Extract and Polarity-Based Fractions: Antioxidant, Antiglycation, Enzyme-Inhibitory, Antimicrobial and Antiparasitic Evidence

figure posted on 2025-11-21

5months

2days

FILES UNDER EMBARGO

Research datas for the paper "The Chloroform portion of Sophora alopecuroides L. combos breast cancer resistance by targeting AKT1/CDK2"

dataset posted on 2025-11-18

Rui Xi

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

Aliyu Kafinga

Bioactivity and Drug Potential of Tannins

journal contribution posted on 2025-11-09

A Compendium of Lesser Known Forest Plants - Insights and Opportunities

book posted on 2025-11-08

JOURNAL CONTRIBUTION

Data and scripts for paper entitled: "Disulfide Tethering Reveals Cryptic Pockets in Oncogenic KRAS"

journal contribution posted on 2025-11-05

Matbench Discovery - Model Predictions for Geometry Optimization

dataset posted on 2025-11-01

THESIS

RXNGraphormer Reproduction

thesis posted on 2025-10-31

zeng majian

Prime Weights and Spectra

preprint posted on 2025-10-26

Matbench Discovery - Model Predictions for Diatomics

dataset posted on 2025-10-25

JOURNAL CONTRIBUTION

GRIPHIN: Grids of Pharmacophore Interaction Fields for Affinity Prediction - Trained model and preprocessed data

journal contribution posted on 2025-10-06

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

poster posted on 2025-10-05

Antibiotic SAR Analysis Code

software posted on 2025-10-01

What mechanisms or conditions could explain the observed and reported cases of anticancer efficacy of Amygdalin (Vitamin B17)?

poster posted on 2025-09-15

Vasil Tsanov

Experiments with data-augmented modeling of ADME and potency endpoints in the ASAP-Polaris-OpenADMET Antiviral Discovery -- Supplementary Information

online resource posted on 2025-09-04

biogps.db

dataset posted on 2025-08-26

Emanuele Carosati

Antibodies in CDD Vault: conjugate biomolecule datastructures for chemistry and biochemistry discovery, ACS Fall Washington DC 2025

presentation posted on 2025-08-22

Alex Clark

DLS-100 (Drug-Like Solubility - 100 compounds) dataset

dataset posted on 2025-08-18

Cheminformatics identification of modulators of key carbohydrate-metabolizing enzymes from C. cujete for type-2 diabetes mellitus intervention

journal contribution posted on 2025-08-01 in Mangosuthu University of Technology (MUT)

Chemical Function Taxonomy

software posted on 2025-07-30

E. Tyler Carr

Molecule-Strain MIC Data

dataset posted on 2025-07-22

Molecular Recombination Code

software posted on 2025-07-22

Dataset Import Code

software posted on 2025-07-22

LLM Predictions and Suggestions

dataset posted on 2025-07-22

GGIFragGPT (Additional Files)

dataset posted on 2025-07-11

The full dataset used in MaskMol.

dataset posted on 2025-07-09

Zhixiang cheng

FlowER - Mechanistic datasets and model checkpoint

dataset posted on 2025-07-01

PocketAffDB (Structure data)

dataset posted on 2025-06-24

Feng Bin

LigUnity training data

dataset posted on 2025-06-24

Feng Bin

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

presentation posted on 2025-06-23

Peter W Kenny

Analisis Determinan Derajat Kesehatan Mahasiswa Keperawatan Menggunakan Pendekatan Partial Least Squares

dataset posted on 2025-06-19

Siti Yulia Rahmawati

Supplementary materials for MiST: Understanding the role of Mid-stage Scientific Training in developing chemical reasoning models.

software posted on 2025-05-27

anonym anonymus

zincstock for aizynthfinder

dataset posted on 2025-05-25

Meras Ziad

uspto_model.onnx

dataset posted on 2025-05-25

Meras Ziad