Design dan Sintesis

Molekul Baru Berbasis AI

Drs. Sudarko, Ph.D.
Drs. Siswoyo, M.Sc. Ph.D.
Yudi Aris Sulistiyo, S.Si., M.Si.

1
5
 Taxus brevifolia (Pacific yew)

1955 NCI screenings (synthesis and natural products) Jonathan E Well

1958 plant screenings (1000 species a year)
1962 Pacific yew collection
1964 extract, active
1968 1200 kg bark → 28 kg crude extract extract → 10 g pure taxols
1975 anti-cancer in vitro (3,000 kg bark)
1978 in vivo active (leukemic mice)
1980 clinical (9,000 kg bark)
1984-1986 clinical trial (27,000 kg bark)
1990 Bristol-Myers Squibb (BMS), taxol
2000 $1.2 billion peak wholesale

32 years after discovery

A story from Taxol

6
Drug Discovery

Kecerdasan Buatan telah berhasil

diterapkan untuk mempercepat
penyaringan virtual, penemuan
obat baru, dan dapat
dimanfaatkan untuk
mengoptimalkan senyawa agar
High Cost Long Time
memiliki sifat mirip obat.
1-3 billion US$ 12-18 years
AI in Drug Discovery Cuts Timelines
From 5+ Years to Months

7
AI Drug Discovery
and Development

11
Chemical Space => Ruang Kimia?

❖ ruang yang berisi semua kemungkinan molekul dan senyawa

kimia yang mengikuti serangkaian prinsip konstruksi dan syarat
tertentu.
❖ Terdiri atas milyaran senyawa yang mudah diakses dan
tersedia bagi para peneliti => 1060
❖ Database bahan Kimia?
➢ PubChem https://pubchem.ncbi.nlm.nih.gov/
➢ Zinc https://zinc.docking.org/
➢ ChEMBL https://www.ebi.ac.uk/chembl/
➢ Chemspace https://chem-space.com/
➢ BioColveIT https://www.biosolveit.de/
13
Generative AI in Drug/Molecule Discovery

● MolGPT https://github.com/devalab/molgpt
● ChemGPT
https://huggingface.co/ncfrey/ChemGPT-4.7M
● DrugEx https://github.com/CDDLeiden/DrugEx
15
https://pchembl.id

16
Retrosintesis:
https://askcos.pchembl.id
https://app.postera.ai/manifold/

17
Akselerasi discovery
● Kimia Farma
membangun lab uji
in vitro skala besar
(uji 1000 senyawa)

High-throughput
Screening
@astraZeneca

18
 ● Pawang python
● Founder startup PT Obat AI

19 Drug Discovery | Sudarko dkk. 2022

AI - ML: https://youtu.be/KNAWp2S3w94?si=r7EjKHC2vCGmAqNE
Timeline Drug Discovery
kemkes - sintetik
AIDD - ASIA
Chemical Space: ChEMBL, pubCHEM, ZINC, CHEM-SPACE.COM
SMILES
QSAR
fingerprint
pchembl.id
genui
teachopencadd
foto python
jupyter.pchembl.id
restrosintesis postera.ai/manifold
insilico.com